4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide

C16H20N4O2S — CID 95635480

IUPAC4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(C)n(C[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2C)n1
InChIInChI=1S/C16H20N4O2S/c1-11-7-15(9-17)5-6-16(11)23(21,22)19-13(3)10-20-14(4)8-12(2)18-20/h5-8,13,19H,10H2,1-4H3/t13-/m1/s1
InChIKeyVIJVZZOEUCMXQX-CYBMUJFWSA-N
MW332.43 g/mol
LogP2.05
Rot. Bonds5

About 4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide

4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 95635480) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide
PubChem CID95635480
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(C)n(C[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2C)n1
InChIInChI=1S/C16H20N4O2S/c1-11-7-15(9-17)5-6-16(11)23(21,22)19-13(3)10-20-14(4)8-12(2)18-20/h5-8,13,19H,10H2,1-4H3/t13-/m1/s1
InChIKeyVIJVZZOEUCMXQX-CYBMUJFWSA-N
XLogP2.05
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 105055659
N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]quinoline-8-sulfonamide
CID 95628798
N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
CID 97238595
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
CID 106442039
3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 104936327
(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862630
2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862730
4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
CID 94193768
4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide
CID 106997384
methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
CID 103916486
N-(1-amino-2,3-dimethylbutan-2-yl)-4-cyano-2-methylbenzenesulfonamide
CID 106999005
(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935145

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide (CID 95635480) is 4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide is Cc1cc(C)n(C[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2C)n1.
What is the InChIKey of 4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is VIJVZZOEUCMXQX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11-7-15(9-17)5-6-16(11)23(21,22)19-13(3)10-20-14(4)8-12(2)18-20/h5-8,13,19H,10H2,1-4H3/t13-/m1/s1.
What are the key properties of 4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide?
4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 332.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 95635480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).