N-(oxolan-2-ylmethyl)-2-(propane-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 677227
• Molecular Formular: C17H26N2O5S2
• Molecular Mass: 402.52874
• Monoisotopic Mass: 402.12831394
• SMILES: S(=O)(=O)(N1Cc2cc(S(=O)(=O)NCC3OCCC3)ccc2CC1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1)C
• InChI: InChI=1S/C17H26N2O5S2/c1-13(2)26(22,23)19-8-7-14-5-6-17(10-15(14)12-19)25(20,21)18-11-16-4-3-9-24-16/h5-6,10,13,16,18H,3-4,7-9,11-12H2,1-2H3
• InChIKey: XPYVVKCRVLEXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-2-(propane-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-(propane-2-sulfonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(isopropylsulfonyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.106118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.002512
• LogD (pH = 7.4): 1.0017654
• Log P: 1.0025215
• Molar Refractivity: 100.5068 cm^3
• Polarizability: 40.473827 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -3.29
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4