3-(azetidine-1-carbonyl)-N-[3-(oxolan-3-yl)propyl]benzene-1-sulfonamide

• ChemBase ID: 508036
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCCCC1COCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCC1COCC1)N1CCC1
• InChI: InChI=1S/C17H24N2O4S/c20-17(19-9-3-10-19)15-5-1-6-16(12-15)24(21,22)18-8-2-4-14-7-11-23-13-14/h1,5-6,12,14,18H,2-4,7-11,13H2
• InChIKey: MYPVGPQOULQYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-[3-(oxolan-3-yl)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-[3-(oxolan-3-yl)propyl]benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-[3-(tetrahydrofuran-3-yl)propyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.881664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8557193
• LogD (pH = 7.4): 0.8544685
• Log P: 0.85573536
• Molar Refractivity: 92.7753 cm^3
• Polarizability: 36.127518 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.13
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6