4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide

C17H18N2O3S — CID 97239384

IUPAC4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccccc1[C@@H](O)CNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C17H18N2O3S/c1-13-4-2-3-5-16(13)17(20)12-19-23(21,22)15-8-6-14(7-9-15)10-11-18/h2-9,17,19-20H,10,12H2,1H3/t17-/m0/s1
InChIKeyQUZRCWZYHICTFU-KRWDZBQOSA-N
MW330.41 g/mol
LogP2.07
Rot. Bonds6

About 4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide

4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide (PubChem CID 97239384) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide
PubChem CID97239384
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccccc1[C@@H](O)CNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C17H18N2O3S/c1-13-4-2-3-5-16(13)17(20)12-19-23(21,22)15-8-6-14(7-9-15)10-11-18/h2-9,17,19-20H,10,12H2,1H3/t17-/m0/s1
InChIKeyQUZRCWZYHICTFU-KRWDZBQOSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635
N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 79196541
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
4-ethyl-N-[(2S)-2-hydroxy-2-phenylethyl]benzenesulfonamide
CID 6930626
N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185502
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-butyl-N-(2-hydroxy-2-phenylethyl)benzenesulfonamide
CID 3691488
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
N-[2-methoxy-2-(2-methylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 90598840

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide (CID 97239384) is 4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide is Cc1ccccc1[C@@H](O)CNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide?
The InChIKey is QUZRCWZYHICTFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-13-4-2-3-5-16(13)17(20)12-19-23(21,22)15-8-6-14(7-9-15)10-11-18/h2-9,17,19-20H,10,12H2,1H3/t17-/m0/s1.
What are the key properties of 4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide?
4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 97239384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).