2-hexanoyl-N-(2H-1,2,3,4-tetrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 493985
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(Nc1nn[nH]n1)c1cc2CN(C(=O)CCCCC)CCc2cc1
• Canonical SMILES: CCCCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1n[nH]nn1
• InChI: InChI=1S/C16H22N6O3S/c1-2-3-4-5-15(23)22-9-8-12-6-7-14(10-13(12)11-22)26(24,25)19-16-17-20-21-18-16/h6-7,10H,2-5,8-9,11H2,1H3,(H2,17,18,19,20,21)
• InChIKey: CWRODQUBGCWZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexanoyl-N-(2H-1,2,3,4-tetrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-hexanoyl-N-(2H-1,2,3,4-tetrazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-hexanoyl-N-2H-tetrazol-5-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5721717
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0091677
• LogD (pH = 7.4): 0.9478108
• Log P: 2.0415611
• Molar Refractivity: 99.3407 cm^3
• Polarizability: 37.385727 Å^3
• Polar Surface Area: 120.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.58
• LOG S: -3.31
• Polar Surface Area: 120.94 Å^2
• Rotatable Bonds: 6