5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide

C13H17N3O2S — CID 80563212

IUPAC5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCC1CCNC1
InChIInChI=1S/C13H17N3O2S/c1-10-2-3-11(7-14)6-13(10)19(17,18)16-9-12-4-5-15-8-12/h2-3,6,12,15-16H,4-5,8-9H2,1H3
InChIKeyYQOWSXAVYWPRAV-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.75
Rot. Bonds4

About 5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide

5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide (PubChem CID 80563212) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
PubChem CID80563212
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCC1CCNC1
InChIInChI=1S/C13H17N3O2S/c1-10-2-3-11(7-14)6-13(10)19(17,18)16-9-12-4-5-15-8-12/h2-3,6,12,15-16H,4-5,8-9H2,1H3
InChIKeyYQOWSXAVYWPRAV-UHFFFAOYSA-N
XLogP0.75
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720902
5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685043
5-cyano-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974339
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443
5-cyano-2-methyl-N-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methyl]benzenesulfonamide
CID 129337322
2-cyano-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 91647295
4-cyano-2-methyl-N-(morpholin-2-ylmethyl)benzenesulfonamide
CID 106999010
4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile
CID 80555575
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394
2-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720923
5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide
CID 54926307

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide (CID 80563212) is 5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)NCC1CCNC1.
What is the InChIKey of 5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The InChIKey is YQOWSXAVYWPRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-2-3-11(7-14)6-13(10)19(17,18)16-9-12-4-5-15-8-12/h2-3,6,12,15-16H,4-5,8-9H2,1H3.
What are the key properties of 5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide has a molecular weight of 279.36 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 80563212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).