2-methyl-N-[(4-sulfamoylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 717524
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2N(Cc3c(C2)cccc3)C)cc1)N
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H21N3O3S/c1-21-12-15-5-3-2-4-14(15)10-17(21)18(22)20-11-13-6-8-16(9-7-13)25(19,23)24/h2-9,17H,10-12H2,1H3,(H,20,22)(H2,19,23,24)
• InChIKey: TYKXUZMUCZZGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(4-sulfamoylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06481597
• LogD (pH = 7.4): 1.2606015
• Log P: 1.391708
• Molar Refractivity: 97.2296 cm^3
• Polarizability: 38.24445 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.31
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4