4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide

C17H18N2O3S — CID 97239362

IUPAC4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide
SMILESC[C@@H](c1ccccc1)[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H18N2O3S/c1-13(15-5-3-2-4-6-15)17(12-20)19-23(21,22)16-9-7-14(11-18)8-10-16/h2-10,13,17,19-20H,12H2,1H3/t13-,17+/m0/s1
InChIKeyYQWFSJHDNYGAQC-SUMWQHHRSA-N
MW330.41 g/mol
LogP2.00
Rot. Bonds6

About 4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide

4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide (PubChem CID 97239362) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide
PubChem CID97239362
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide
SMILESC[C@@H](c1ccccc1)[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H18N2O3S/c1-13(15-5-3-2-4-6-15)17(12-20)19-23(21,22)16-9-7-14(11-18)8-10-16/h2-10,13,17,19-20H,12H2,1H3/t13-,17+/m0/s1
InChIKeyYQWFSJHDNYGAQC-SUMWQHHRSA-N
XLogP2.00
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
4-cyano-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 47392283
N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 73191893
N-[(2S,3S)-1-hydroxy-5-methyl-3-phenylhexan-2-yl]benzenesulfonamide
CID 154511654
4-bromo-N-[(2S,3R)-1-hydroxy-3-phenylpentan-2-yl]benzenesulfonamide
CID 10046401
4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide
CID 86959942
3-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103837026
N-[(2S)-3-ethyl-1-hydroxypentan-2-yl]benzenesulfonamide
CID 118863079
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 26540985
N-(2-hydroxy-1-phenylethyl)-4-propan-2-ylbenzenesulfonamide
CID 4204448
4-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 61125319
2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468041

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide (CID 97239362) is 4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide is C[C@@H](c1ccccc1)[C@@H](CO)NS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide?
The InChIKey is YQWFSJHDNYGAQC-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-13(15-5-3-2-4-6-15)17(12-20)19-23(21,22)16-9-7-14(11-18)8-10-16/h2-10,13,17,19-20H,12H2,1H3/t13-,17+/m0/s1.
What are the key properties of 4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide?
4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 97239362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).