S-[2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-hydroxybutane-1-sulfonamido

• ChemBase ID: 479056
• Molecular Formular: C15H24N2O5S2
• Molecular Mass: 376.49146
• Monoisotopic Mass: 376.11266388
• SMILES: S(=O)(=O)(N1Cc2c(cc(S(=O)(=O)NCCC(O)C)cc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C15H24N2O5S2/c1-3-23(19,20)17-9-7-13-10-15(5-4-14(13)11-17)24(21,22)16-8-6-12(2)18/h4-5,10,12,16,18H,3,6-9,11H2,1-2H3
• InChIKey: QCHPKEYNGYARBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-[2-(ethanesulfonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-hydroxybutane-1-sulfonamido
• IUPAC Traditional name: S-[2-(ethanesulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-hydroxybutane-1-sulfonamido
• Synonyms: 2-(ethylsulfonyl)-N-(3-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.128726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19840805
• LogD (pH = 7.4): -0.19911683
• Log P: -0.198399
• Molar Refractivity: 93.286 cm^3
• Polarizability: 37.458527 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -2.75
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5