N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide

C17H18N2O2S — CID 3726989

IUPACN-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(C#N)c2ccccc2)cc1
InChIInChI=1S/C17H18N2O2S/c1-13(2)14-8-10-16(11-9-14)22(20,21)19-17(12-18)15-6-4-3-5-7-15/h3-11,13,17,19H,1-2H3
InChIKeyUAXTTWKTHIBRPK-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.35
Rot. Bonds5

About N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide

N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 3726989) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID3726989
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NC(C#N)c2ccccc2)cc1
InChIInChI=1S/C17H18N2O2S/c1-13(2)14-8-10-16(11-9-14)22(20,21)19-17(12-18)15-6-4-3-5-7-15/h3-11,13,17,19H,1-2H3
InChIKeyUAXTTWKTHIBRPK-UHFFFAOYSA-N
XLogP3.35
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide (CID 3726989) is N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NC(C#N)c2ccccc2)cc1.
What is the InChIKey of N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is UAXTTWKTHIBRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-13(2)14-8-10-16(11-9-14)22(20,21)19-17(12-18)15-6-4-3-5-7-15/h3-11,13,17,19H,1-2H3.
What are the key properties of N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide?
N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(phenyl)methyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 3726989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).