5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

C12H15N3O2S — CID 79685043

IUPAC5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCNC1
InChIInChI=1S/C12H15N3O2S/c1-9-2-3-10(7-13)6-12(9)18(16,17)15-11-4-5-14-8-11/h2-3,6,11,14-15H,4-5,8H2,1H3/t11-/m0/s1
InChIKeyHFMQHXSNDJCFSC-NSHDSACASA-N
MW265.34 g/mol
LogP0.51
Rot. Bonds3

About 5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 79685043) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
PubChem CID79685043
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCNC1
InChIInChI=1S/C12H15N3O2S/c1-9-2-3-10(7-13)6-12(9)18(16,17)15-11-4-5-14-8-11/h2-3,6,11,14-15H,4-5,8H2,1H3/t11-/m0/s1
InChIKeyHFMQHXSNDJCFSC-NSHDSACASA-N
XLogP0.51
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 80703952
5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563212
4-cyano-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685701
cis-(1R,3S)-3-[(5-cyano-2-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321633
4-cyano-2-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120724642
5-chloro-2-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716768
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
4-cyano-N-[(3R)-piperidin-3-yl]benzenesulfonamide
CID 104645700
4-cyano-2-methyl-N-(4-oxocyclohexyl)benzenesulfonamide
CID 106998698
4-cyano-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723595
5-chloro-4-methoxy-2-methyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 120707594

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (CID 79685043) is 5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCNC1.
What is the InChIKey of 5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is HFMQHXSNDJCFSC-NSHDSACASA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9-2-3-10(7-13)6-12(9)18(16,17)15-11-4-5-14-8-11/h2-3,6,11,14-15H,4-5,8H2,1H3/t11-/m0/s1.
What are the key properties of 5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
5-cyano-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 265.34 g/mol, XLogP of 0.51, 3 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-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 79685043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).