N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide

C25H22ClN3O4S — CID 67224684

IUPACN-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc3c(c2)C(=O)N(CCO)CC3)c1
InChIInChI=1S/C25H22ClN3O4S/c26-21-7-4-18(5-8-21)17-29(34(32,33)23-3-1-2-19(14-23)16-27)22-9-6-20-10-11-28(12-13-30)25(31)24(20)15-22/h1-9,14-15,30H,10-13,17H2
InChIKeyGCNAZEZHFOAXSW-UHFFFAOYSA-N
MW495.99 g/mol
LogP3.60
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide

N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide (PubChem CID 67224684) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide
PubChem CID67224684
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC NameN-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc3c(c2)C(=O)N(CCO)CC3)c1
InChIInChI=1S/C25H22ClN3O4S/c26-21-7-4-18(5-8-21)17-29(34(32,33)23-3-1-2-19(14-23)16-27)22-9-6-20-10-11-28(12-13-30)25(31)24(20)15-22/h1-9,14-15,30H,10-13,17H2
InChIKeyGCNAZEZHFOAXSW-UHFFFAOYSA-N
XLogP3.60
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 5-[(4-chlorophenyl)methyl-(3-cyanophenyl)sulfonylamino]-2-fluorobenzoate
CID 68620097
3-cyano-N-[(2,6-difluorophenyl)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
CID 24780296
N-[(2-chloro-6-nitrophenyl)methyl]-3-cyano-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
CID 24780297
3-cyano-N-ethyl-N-(3-hydroxyphenyl)benzenesulfonamide
CID 103223799
N-benzyl-3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 3252921
N-[(4-chlorophenyl)methyl]-3-fluoro-N-phenylbenzenesulfonamide
CID 42841931
N-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)benzenesulfonamide
CID 46152488
4-chloro-N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137465
1-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 26570254
N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113146833
N-[(4-cyanophenyl)methyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide
CID 26216114
N-[(4-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021895

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide (CID 67224684) is N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide is N#Cc1cccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc3c(c2)C(=O)N(CCO)CC3)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide?
The InChIKey is GCNAZEZHFOAXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c26-21-7-4-18(5-8-21)17-29(34(32,33)23-3-1-2-19(14-23)16-27)22-9-6-20-10-11-28(12-13-30)25(31)24(20)15-22/h1-9,14-15,30H,10-13,17H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide?
N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide has a molecular weight of 495.99 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-cyano-N-[2-(2-hydroxyethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]benzenesulfonamide is sourced from PubChem (CID 67224684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).