4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide

C15H21N3O2S — CID 105055659

IUPAC4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NC(C)CN1CCCC1
InChIInChI=1S/C15H21N3O2S/c1-12-9-14(10-16)5-6-15(12)21(19,20)17-13(2)11-18-7-3-4-8-18/h5-6,9,13,17H,3-4,7-8,11H2,1-2H3
InChIKeyPGJJHLFUJJYSHU-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.63
Rot. Bonds5

About 4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide

4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide (PubChem CID 105055659) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
PubChem CID105055659
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NC(C)CN1CCCC1
InChIInChI=1S/C15H21N3O2S/c1-12-9-14(10-16)5-6-15(12)21(19,20)17-13(2)11-18-7-3-4-8-18/h5-6,9,13,17H,3-4,7-8,11H2,1-2H3
InChIKeyPGJJHLFUJJYSHU-UHFFFAOYSA-N
XLogP1.63
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide
CID 95635480
2-amino-4,5-dimethyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 61471899
3-amino-4-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 61471703
2-amino-4-chloro-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 61471974
N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
CID 97238595
4-fluoro-2,6-dimethyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 107327006
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
CID 106442039
2-bromo-4-fluoro-N-(1-piperidin-1-ylpropan-2-yl)benzenesulfonamide
CID 61060737
(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862630
3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 104936327
2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862730
4-amino-2,6-dimethyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 79568745

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide (CID 105055659) is 4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)NC(C)CN1CCCC1.
What is the InChIKey of 4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide?
The InChIKey is PGJJHLFUJJYSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-12-9-14(10-16)5-6-15(12)21(19,20)17-13(2)11-18-7-3-4-8-18/h5-6,9,13,17H,3-4,7-8,11H2,1-2H3.
What are the key properties of 4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide?
4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 105055659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).