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

C24H23ClN2O3S — CID 1253962

IUPAC2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1
InChIInChI=1S/C24H23ClN2O3S/c1-16-7-8-17(2)22(13-16)26-31(29,30)23-14-19(9-10-21(23)25)24(28)27-12-11-18-5-3-4-6-20(18)15-27/h3-10,13-14,26H,11-12,15H2,1-2H3
InChIKeyHMKRUGNPUATMAE-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.96
Rot. Bonds4

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

2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide (PubChem CID 1253962) 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-(2,5-dimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide
PubChem CID1253962
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC Name2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1
InChIInChI=1S/C24H23ClN2O3S/c1-16-7-8-17(2)22(13-16)26-31(29,30)23-14-19(9-10-21(23)25)24(28)27-12-11-18-5-3-4-6-20(18)15-27/h3-10,13-14,26H,11-12,15H2,1-2H3
InChIKeyHMKRUGNPUATMAE-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide (CID 1253962) is 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide is Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1.
What is the InChIKey of 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide?
The InChIKey is HMKRUGNPUATMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-16-7-8-17(2)22(13-16)26-31(29,30)23-14-19(9-10-21(23)25)24(28)27-12-11-18-5-3-4-6-20(18)15-27/h3-10,13-14,26H,11-12,15H2,1-2H3.
What are the key properties of 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide?
2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,5-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-(2,5-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 1253962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).