N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 6235
• Molecular Formular: C15H15ClN2O2S
• Molecular Mass: 322.8098
• Monoisotopic Mass: 322.05427641
• SMILES: C1CNCc2cc(S(=O)(=O)Nc3ccc(cc3)Cl)ccc12
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)CNCC2
• InChI: InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2
• InChIKey: UVSIFVBCHJEYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• Synonyms: N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

Database IDs

• PubChem SID: 99445102; 160969660
• PubChem CID: 12606920

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7447324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10242501
• LogD (pH = 7.4): 1.4693813
• Log P: 1.7734655
• Molar Refractivity: 84.2526 cm^3
• Polarizability: 33.29255 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.38
• LOG S: -4.37
• Solubility (Water): 1.37e-02 g/l

DETAILS

DrugBank - DB08631

Drug information: experimental