N-(1,2-oxazol-5-ylmethyl)-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 865225
• Molecular Formular: C15H17N3O4S2
• Molecular Mass: 367.44318
• Monoisotopic Mass: 367.06604804
• SMILES: S(=O)(=O)(NCc1oncc1)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccno1)N1CCSCC1
• InChI: InChI=1S/C15H17N3O4S2/c19-15(18-6-8-23-9-7-18)12-2-1-3-14(10-12)24(20,21)17-11-13-4-5-16-22-13/h1-5,10,17H,6-9,11H2
• InChIKey: NRUQFGVPACXUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-5-ylmethyl)-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(1,2-oxazol-5-ylmethyl)-3-(thiomorpholine-4-carbonyl)benzenesulfonamide
• Synonyms: N-(isoxazol-5-ylmethyl)-3-(thiomorpholin-4-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4711063
• LogD (pH = 7.4): 0.46979278
• Log P: 0.4711235
• Molar Refractivity: 93.2766 cm^3
• Polarizability: 35.6503 Å^3
• Polar Surface Area: 92.51 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: -0.44
• LOG S: -2.81
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4