2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide

C24H23ClN2O3S — CID 2238561

IUPAC2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1C
InChIInChI=1S/C24H23ClN2O3S/c1-16-6-5-9-22(17(16)2)26-31(29,30)23-14-19(10-11-21(23)25)24(28)27-13-12-18-7-3-4-8-20(18)15-27/h3-11,14,26H,12-13,15H2,1-2H3
InChIKeySQICKAJQBWXRSP-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.96
Rot. Bonds4

About 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide

2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide (PubChem CID 2238561) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide
PubChem CID2238561
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC Name2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1C
InChIInChI=1S/C24H23ClN2O3S/c1-16-6-5-9-22(17(16)2)26-31(29,30)23-14-19(10-11-21(23)25)24(28)27-13-12-18-7-3-4-8-20(18)15-27/h3-11,14,26H,12-13,15H2,1-2H3
InChIKeySQICKAJQBWXRSP-UHFFFAOYSA-N
XLogP4.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(2-phenylphenyl)benzamide
CID 2228302
3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methylphenyl)benzamide
CID 1521223
N-{2-[(allylamino)carbonyl]phenyl}-3-(anilinosulfonyl)-4-chlorobenzamide
CID 2237563
2-chloro-5-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]benzenesulfonamide
CID 126509632
US10968172, ID # 4g
CID 146503455
4-chloro-N-(6-oxo-5H-phenanthridin-2-yl)benzenesulfonamide
CID 155535800
4-chloro-N-[2-(1-cyclohexen-1-yl)ethyl]-3-{[(3-methylphenyl)amino]sulfonyl}benzamide
CID 1249608
2-chloro-5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 1253962
4-chloro-N-[2-(1-cyclohexen-1-yl)ethyl]-3-{[(2-methylphenyl)amino]sulfonyl}benzamide
CID 1263381
2-chloro-N-(3-methylphenyl)-5-(1-pyrrolidinylcarbonyl)benzenesulfonamide
CID 1265015
4-[4-Chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 2112295
N-{2-[(allylamino)carbonyl]phenyl}-4-chloro-3-{[(2,3-dimethylphenyl)amino]sulfonyl}benzamide
CID 2224804

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide (CID 2238561) is 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide is Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1C.
What is the InChIKey of 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide?
The InChIKey is SQICKAJQBWXRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-16-6-5-9-22(17(16)2)26-31(29,30)23-14-19(10-11-21(23)25)24(28)27-13-12-18-7-3-4-8-20(18)15-27/h3-11,14,26H,12-13,15H2,1-2H3.
What are the key properties of 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide?
2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide has a molecular weight of 454.98 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 2238561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).