2-(piperazin-1-yl)-1,3-benzoxazole-5-sulfonamide

• ChemBase ID: 33142
• Molecular Formular: C11H14N4O3S
• Molecular Mass: 282.31886
• Monoisotopic Mass: 282.07866133
• SMILES: c1(nc2c(o1)ccc(S(=O)(=O)N)c2)N1CCNCC1
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)nc(o2)N1CCNCC1
• InChI: InChI=1S/C11H14N4O3S/c12-19(16,17)8-1-2-10-9(7-8)14-11(18-10)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2,(H2,12,16,17)
• InChIKey: JDNQJLVQBNKCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1,3-benzoxazole-5-sulfonamide
• IUPAC Traditional name: 2-(piperazin-1-yl)-1,3-benzoxazole-5-sulfonamide
• Synonyms: 2-Piperazin-1-yl-1,3-benzoxazole-5-sulfonamide

Database IDs

• CAS Number: 1035840-39-1
• MDL Number: MFCD09701638
• PubChem SID: 160996449
• PubChem CID: 25219088

CALCULATED PROPERTIES

• Acid pKa: 9.894148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.685725
• LogD (pH = 7.4): -1.0470898
• Log P: -0.011734415
• Molar Refractivity: 69.5383 cm^3
• Polarizability: 28.43702 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false