N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 741684
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S(=O)(=O)(N([C@@H]1[C@@H](O)COC1)C)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N([C@H]1COC[C@@H]1O)C
• InChI: InChI=1S/C18H24N2O5S/c1-13-6-8-20(9-7-13)18(22)14-4-3-5-15(10-14)26(23,24)19(2)16-11-25-12-17(16)21/h3-6,10,16-17,21H,7-9,11-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: PUJAESSKHADILX-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-methyl-3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42326593
• LogD (pH = 7.4): 0.4232658
• Log P: 0.42326602
• Molar Refractivity: 98.9749 cm^3
• Polarizability: 38.36899 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.62
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3