N-[(4-chlorophenyl)methyl]-2-cyclopropanecarbonyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 849996
• Molecular Formular: C20H21ClN2O3S
• Molecular Mass: 404.91034
• Monoisotopic Mass: 404.09614122
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C3CC3)CC2)cc1)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C20H21ClN2O3S/c21-18-6-1-14(2-7-18)12-22-27(25,26)19-8-5-17-13-23(10-9-16(17)11-19)20(24)15-3-4-15/h1-2,5-8,11,15,22H,3-4,9-10,12-13H2
• InChIKey: CYCGPIOXYLEORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-2-cyclopropanecarbonyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-2-cyclopropanecarbonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(4-chlorobenzyl)-2-(cyclopropylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.114866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1194367
• LogD (pH = 7.4): 3.1187053
• Log P: 3.1194463
• Molar Refractivity: 106.0527 cm^3
• Polarizability: 41.555397 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.81
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4