N-(1,4-dioxan-2-ylmethyl)-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 339322
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(NCC1OCCOC1)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1COCCO1)N1CCCC1
• InChI: InChI=1S/C16H22N2O5S/c19-16(18-6-1-2-7-18)13-4-3-5-15(10-13)24(20,21)17-11-14-12-22-8-9-23-14/h3-5,10,14,17H,1-2,6-9,11-12H2
• InChIKey: AUYNMNBAFOJYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.873238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30101728
• LogD (pH = 7.4): 0.29974198
• Log P: 0.30103365
• Molar Refractivity: 89.3136 cm^3
• Polarizability: 35.0278 Å^3
• Polar Surface Area: 84.94 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: -0.27
• LOG S: -2.86
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4