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

• ChemBase ID: 678479
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: S(=O)(=O)(NCc1nocc1)c1ccc(C(=O)N2CCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ccon1)N1CCNCC1
• InChI: InChI=1S/C15H18N4O4S/c20-15(19-8-6-16-7-9-19)12-1-3-14(4-2-12)24(21,22)17-11-13-5-10-23-18-13/h1-5,10,16-17H,6-9,11H2
• InChIKey: LELLAHPGPYIHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-4-(piperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-4-(piperazine-1-carbonyl)benzenesulfonamide
• Synonyms: N-(3-isoxazolylmethyl)-4-(1-piperazinylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.875582
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5382352
• LogD (pH = 7.4): -0.8255987
• Log P: -0.26449287
• Molar Refractivity: 88.2722 cm^3
• Polarizability: 34.113758 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.3
• LOG S: -1.96
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 4