N-methyl-N-(propan-2-yl)-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 643610
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2c(CN(C(=O)c3[nH]ccc3)CC2)cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1ccc[nH]1)C)C
• InChI: InChI=1S/C18H23N3O3S/c1-13(2)20(3)25(23,24)16-7-6-15-12-21(10-8-14(15)11-16)18(22)17-5-4-9-19-17/h4-7,9,11,13,19H,8,10,12H2,1-3H3
• InChIKey: ONEXWQBBCCWAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(propan-2-yl)-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-isopropyl-N-methyl-2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-isopropyl-N-methyl-2-(1H-pyrrol-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7524395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8622509
• LogD (pH = 7.4): 1.8622508
• Log P: 1.8622509
• Molar Refractivity: 98.607 cm^3
• Polarizability: 37.91127 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.5
• LOG S: -2.26
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3