2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

C23H20Cl2N2O3S — CID 16930158

IUPAC2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3C2)cc1
InChIInChI=1S/C23H20Cl2N2O3S/c1-15-2-7-20(8-3-15)31(29,30)27-11-10-16-4-6-19(12-17(16)14-27)26-23(28)21-13-18(24)5-9-22(21)25/h2-9,12-13H,10-11,14H2,1H3,(H,26,28)
InChIKeyNYUAKMSRECSRRD-UHFFFAOYSA-N
MW475.40 g/mol
LogP5.30
Rot. Bonds4

About 2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (PubChem CID 16930158) has the molecular formula C23H20Cl2N2O3S and a molecular weight of 475.40 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
PubChem CID16930158
Molecular FormulaC23H20Cl2N2O3S
Molecular Weight475.40 g/mol
Exact Mass474.06
IUPAC Name2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3C2)cc1
InChIInChI=1S/C23H20Cl2N2O3S/c1-15-2-7-20(8-3-15)31(29,30)27-11-10-16-4-6-19(12-17(16)14-27)26-23(28)21-13-18(24)5-9-22(21)25/h2-9,12-13H,10-11,14H2,1H3,(H,26,28)
InChIKeyNYUAKMSRECSRRD-UHFFFAOYSA-N
XLogP5.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide 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

2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930498
2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930176
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119
5-chloro-2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930486
2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
2-(4-chlorophenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930122
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzamide
CID 16942842
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide
CID 16930140
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749
2-ethoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930185

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The IUPAC name of 2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (CID 16930158) is 2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3C2)cc1.
What is the InChIKey of 2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The InChIKey is NYUAKMSRECSRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3S/c1-15-2-7-20(8-3-15)31(29,30)27-11-10-16-4-6-19(12-17(16)14-27)26-23(28)21-13-18(24)5-9-22(21)25/h2-9,12-13H,10-11,14H2,1H3,(H,26,28).
What are the key properties of 2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide has a molecular weight of 475.40 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is sourced from PubChem (CID 16930158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).