N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide

C18H20N2O2S — CID 135070539

IUPACN-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide
SMILESCCCC(C#N)(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H20N2O2S/c1-3-13-18(14-19,16-7-5-4-6-8-16)20-23(21,22)17-11-9-15(2)10-12-17/h4-12,20H,3,13H2,1-2H3
InChIKeyWPAICAPNSZXGRP-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.49
Rot. Bonds6

About N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide

N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide (PubChem CID 135070539) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide
PubChem CID135070539
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide
SMILESCCCC(C#N)(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H20N2O2S/c1-3-13-18(14-19,16-7-5-4-6-8-16)20-23(21,22)17-11-9-15(2)10-12-17/h4-12,20H,3,13H2,1-2H3
InChIKeyWPAICAPNSZXGRP-UHFFFAOYSA-N
XLogP3.49
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 21032380
N-[(E)-1-cyano-1,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 11954463
N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide
CID 61122906
N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide
CID 135070084
4-methyl-N-[1-[methyl(diphenyl)silyl]-1-phenylheptyl]benzenesulfonamide
CID 164685134
4-methyl-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)benzenesulfonamide
CID 75458388
(2S)-2-[bis(2-methylphenyl)phosphorylamino]-2-phenylpentanenitrile
CID 102523352
N-[diethoxyphosphoryl(diphenyl)methyl]-4-methylbenzenesulfonamide
CID 15852324
4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide
CID 135011413
[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate
CID 87354246
4-methyl-N-(2-methylheptan-2-yl)benzenesulfonamide
CID 86230028
N-[[dimethyl(phenyl)silyl]-diphenylmethyl]-4-methylbenzenesulfonamide
CID 102294028

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide (CID 135070539) is N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide is CCCC(C#N)(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide?
The InChIKey is WPAICAPNSZXGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-3-13-18(14-19,16-7-5-4-6-8-16)20-23(21,22)17-11-9-15(2)10-12-17/h4-12,20H,3,13H2,1-2H3.
What are the key properties of N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide?
N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide has a molecular weight of 328.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 135070539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).