4-(2-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}ethyl)benzene-1-sulfonamide

• ChemBase ID: 698307
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCCC(=O)N1Cc2c(CC1)cccc2)N
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCNCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C20H25N3O3S/c21-27(25,26)19-7-5-16(6-8-19)9-12-22-13-10-20(24)23-14-11-17-3-1-2-4-18(17)15-23/h1-8,22H,9-15H2,(H2,21,25,26)
• InChIKey: WAYRSIIIQKTWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}ethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino}ethyl)benzenesulfonamide
• Synonyms: 4-(2-{[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]amino}ethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.448702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6022354
• LogD (pH = 7.4): -0.39687324
• Log P: 1.3295512
• Molar Refractivity: 106.5407 cm^3
• Polarizability: 41.85026 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -3.04
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7