N-butylbenzenesulfonamide (CHEBI:44237)

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CHEBI:44237 - N-butylbenzenesulfonamide

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ChEBI Name	N-butylbenzenesulfonamide

ChEBI ID	CHEBI:44237

ChEBI ASCII Name	N-butylbenzenesulfonamide

Definition	A sulfonamide that is benzenesulfonamide substituted by a butyl group at the nitrogen atom. It has been isolated from the plant Prunus africana and has been shown to exhibit antiandrogenic activity.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information	eMolecules:493292, ZINC000000967579

Download	Molfile XML SDF

more structures >>

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Mrv0541 05081415193D

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Mrv0541 05081415193D

29 29 0 0 0 0 999 V2000

-2.3530 -0.8470 -1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.4640 0.1200 -0.5360 S 0 0 1 0 0 0 0 0 0 0 0 0

-1.7450 1.5060 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.0760 -0.4190 0.9800 N 0 0 0 0 0 0 0 0 0 0 0 0

-0.0430 0.2660 1.7590 C 0 0 2 0 0 0 0 0 0 0 0 0

0.1190 -0.4270 3.1130 C 0 0 2 0 0 0 0 0 0 0 0 0

1.1980 0.2880 3.9270 C 0 0 2 0 0 0 0 0 0 0 0 0

1.3600 -0.4050 5.2810 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.0030 0.0280 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0

0.8540 1.1090 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0

2.0020 1.0350 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0

2.2870 -0.1170 -3.0580 C 0 0 0 0 0 0 0 0 0 0 0 0

1.4260 -1.1970 -2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2800 -1.1240 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0

2.1290 0.1050 5.8610 H 0 0 0 0 0 0 0 0 0 0 0 0

0.4150 -0.3710 5.8220 H 0 0 0 0 0 0 0 0 0 0 0 0

1.6530 -1.4430 5.1250 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9060 1.3270 4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0

2.1440 0.2550 3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0

0.4110 -1.4650 2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.8260 -0.3930 3.6550 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.3350 1.3050 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9020 0.2330 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.5330 -1.1890 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.3910 -1.9680 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0

1.6490 -2.0970 -3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0

3.1830 -0.1740 -3.6590 H 0 0 0 0 0 0 0 0 0 0 0 0

2.6750 1.8780 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0

0.6310 2.0100 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 2 0 0 0 0

2 3 2 0 0 0 0

2 4 1 0 0 0 0

2 9 1 0 0 0 0

4 5 1 0 0 0 0

4 24 1 0 0 0 0

5 6 1 0 0 0 0

5 22 1 0 0 0 0

5 23 1 0 0 0 0

6 7 1 0 0 0 0

6 20 1 0 0 0 0

6 21 1 0 0 0 0

7 8 1 0 0 0 0

7 18 1 0 0 0 0

7 19 1 0 0 0 0

8 15 1 0 0 0 0

8 16 1 0 0 0 0

8 17 1 0 0 0 0

9 10 4 0 0 0 0

9 14 4 0 0 0 0

10 11 4 0 0 0 0

10 29 1 0 0 0 0

11 12 4 0 0 0 0

11 28 1 0 0 0 0

12 13 4 0 0 0 0

12 27 1 0 0 0 0

13 14 4 0 0 0 0

13 26 1 0 0 0 0

14 25 1 0 0 0 0

M END): 18 ms

reading 29 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

29 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Formula

C10H15NO2S

Net Charge

Average Mass

213.29700

Monoisotopic Mass

213.08235

InChI

InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3

InChIKey

IPRJXAGUEGOFGG-UHFFFAOYSA-N

SMILES

CCCCNS(=O)(=O)c1ccccc1

Metabolite of Species	Details
Prunus africana (NCBI:txid379279)	See: PubMed

Roles Classification
Biological Role(s):	neurotoxin A poison that interferes with the functions of the nervous system. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	N-butylbenzenesulfonamide (CHEBI:44237) has role neurotoxin (CHEBI:50910) N-butylbenzenesulfonamide (CHEBI:44237) has role plant metabolite (CHEBI:76924) N-butylbenzenesulfonamide (CHEBI:44237) is a sulfonamide (CHEBI:35358)

IUPAC Name

N-butylbenzenesulfonamide

Synonyms	Sources
Benzenesulfonic acid butyl amide	ChemIDplus
Dellatol BBS	NIST Chemistry WebBook
N-(n-Butyl)benzenesulfonamide	NIST Chemistry WebBook
Plastomoll BMB	NIST Chemistry WebBook

Manual Xrefs	Databases
CA2596618	Patent
NBB	PDBeChem
WO2006081994	Patent
View more database links

Registry Numbers	Types	Sources
2725965	Reaxys Registry Number	Reaxys
3622-84-2	CAS Registry Number	ChemIDplus
3622-84-2	CAS Registry Number	NIST Chemistry WebBook

Citations

Last Modified

11 November 2014

CHEBI:44237 - N-butylbenzenesulfonamide

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