2-{[4-(methylsulfamoyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 708900
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: S(=O)(=O)(c1ccc(CN2C(Cc3c(C2)cccc3)C(=O)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C18H20N2O4S/c1-19-25(23,24)16-8-6-13(7-9-16)11-20-12-15-5-3-2-4-14(15)10-17(20)18(21)22/h2-9,17,19H,10-12H2,1H3,(H,21,22)
• InChIKey: AUHGNGJVWVINHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(methylsulfamoyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-{[4-(methylsulfamoyl)phenyl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-{4-[(methylamino)sulfonyl]benzyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8304793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52608216
• LogD (pH = 7.4): -0.61904037
• Log P: -0.5249799
• Molar Refractivity: 95.4074 cm^3
• Polarizability: 37.55828 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -5.43
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4