4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide

C20H18N4O2S — CID 133317644

IUPAC4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
SMILESN#Cc1cc(NCc2ccc(S(=O)(=O)NC3CC3)cc2)c2ccccc2n1
InChIInChI=1S/C20H18N4O2S/c21-12-16-11-20(18-3-1-2-4-19(18)23-16)22-13-14-5-9-17(10-6-14)27(25,26)24-15-7-8-15/h1-6,9-11,15,24H,7-8,13H2,(H,22,23)
InChIKeyKHRJJALDXGRAOB-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.16
Rot. Bonds6

About 4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide

4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide (PubChem CID 133317644) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
PubChem CID133317644
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
SMILESN#Cc1cc(NCc2ccc(S(=O)(=O)NC3CC3)cc2)c2ccccc2n1
InChIInChI=1S/C20H18N4O2S/c21-12-16-11-20(18-3-1-2-4-19(18)23-16)22-13-14-5-9-17(10-6-14)27(25,26)24-15-7-8-15/h1-6,9-11,15,24H,7-8,13H2,(H,22,23)
InChIKeyKHRJJALDXGRAOB-UHFFFAOYSA-N
XLogP3.16
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide 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 4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide (CID 133317644) is 4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide is N#Cc1cc(NCc2ccc(S(=O)(=O)NC3CC3)cc2)c2ccccc2n1.
What is the InChIKey of 4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide?
The InChIKey is KHRJJALDXGRAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c21-12-16-11-20(18-3-1-2-4-19(18)23-16)22-13-14-5-9-17(10-6-14)27(25,26)24-15-7-8-15/h1-6,9-11,15,24H,7-8,13H2,(H,22,23).
What are the key properties of 4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide?
4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide has a molecular weight of 378.46 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 133317644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).