N-(1-phenylethyl)-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 445262
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)c3[nH]ccc3)CC2)cc1
• Canonical SMILES: CC(c1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C22H23N3O3S/c1-16(17-6-3-2-4-7-17)24-29(27,28)20-10-9-19-15-25(13-11-18(19)14-20)22(26)21-8-5-12-23-21/h2-10,12,14,16,23-24H,11,13,15H2,1H3
• InChIKey: MJPLNIBGXBJAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0062306
• LogD (pH = 7.4): 3.0054824
• Log P: 3.0062401
• Molar Refractivity: 113.5743 cm^3
• Polarizability: 43.80384 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -3.35
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4