1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide

C17H13N3O2S — CID 75445357

IUPAC1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide
SMILESN#Cc1ccc(CS(=O)(=O)Nc2cncc3ccccc23)cc1
InChIInChI=1S/C17H13N3O2S/c18-9-13-5-7-14(8-6-13)12-23(21,22)20-17-11-19-10-15-3-1-2-4-16(15)17/h1-8,10-11,20H,12H2
InChIKeySKAMJZADCBRTEU-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.05
Rot. Bonds4

About 1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide

1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide (PubChem CID 75445357) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide
PubChem CID75445357
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide
SMILESN#Cc1ccc(CS(=O)(=O)Nc2cncc3ccccc23)cc1
InChIInChI=1S/C17H13N3O2S/c18-9-13-5-7-14(8-6-13)12-23(21,22)20-17-11-19-10-15-3-1-2-4-16(15)17/h1-8,10-11,20H,12H2
InChIKeySKAMJZADCBRTEU-UHFFFAOYSA-N
XLogP3.05
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide 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 1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide?
The IUPAC name of 1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide (CID 75445357) is 1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide.
What is the SMILES notation for 1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide?
The canonical SMILES for 1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide is N#Cc1ccc(CS(=O)(=O)Nc2cncc3ccccc23)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide?
The InChIKey is SKAMJZADCBRTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c18-9-13-5-7-14(8-6-13)12-23(21,22)20-17-11-19-10-15-3-1-2-4-16(15)17/h1-8,10-11,20H,12H2.
What are the key properties of 1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide?
1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide has a molecular weight of 323.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-N-isoquinolin-4-ylmethanesulfonamide is sourced from PubChem (CID 75445357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).