N-methyl-N-(propan-2-yl)-2-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 695856
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2c(CN(C(=O)Cn3nnnc3)CC2)cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)Cn1cnnn1)C)C
• InChI: InChI=1S/C16H22N6O3S/c1-12(2)20(3)26(24,25)15-5-4-14-9-21(7-6-13(14)8-15)16(23)10-22-11-17-18-19-22/h4-5,8,11-12H,6-7,9-10H2,1-3H3
• InChIKey: YNURAZVRFHOWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(propan-2-yl)-2-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-isopropyl-N-methyl-2-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-isopropyl-N-methyl-2-(1H-tetrazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.062231928
• LogD (pH = 7.4): 0.062232032
• Log P: 0.062232036
• Molar Refractivity: 110.2757 cm^3
• Polarizability: 37.40011 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.01
• LOG S: -2.82
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4