2-hydroxy-S-[3-(3-methoxypiperidine-1-carbonyl)phenyl]ethane-1-sulfonamido

• ChemBase ID: 403909
• Molecular Formular: C15H22N2O5S
• Molecular Mass: 342.41058
• Monoisotopic Mass: 342.12494281
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(OC)CCC2)ccc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1cccc(c1)C(=O)N1CCCC(C1)OC
• InChI: InChI=1S/C15H22N2O5S/c1-22-13-5-3-8-17(11-13)15(19)12-4-2-6-14(10-12)23(20,21)16-7-9-18/h2,4,6,10,13,16,18H,3,5,7-9,11H2,1H3
• InChIKey: SHHLXVARJIZVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-S-[3-(3-methoxypiperidine-1-carbonyl)phenyl]ethane-1-sulfonamido
• IUPAC Traditional name: 2-hydroxy-S-[3-(3-methoxypiperidine-1-carbonyl)phenyl]ethanesulfonamido
• Synonyms: N-(2-hydroxyethyl)-3-[(3-methoxypiperidin-1-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8742895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17058426
• LogD (pH = 7.4): -0.17185645
• Log P: -0.1705679
• Molar Refractivity: 86.5314 cm^3
• Polarizability: 33.842464 Å^3
• Polar Surface Area: 95.94 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: -0.97
• LOG S: -2.18
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5