5-(piperazine-1-sulfonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride

• ChemBase ID: 251341
• Molecular Formular: C11H15ClN4O3S
• Molecular Mass: 318.7798
• Monoisotopic Mass: 318.05533904
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc2[nH]c(=O)[nH]c2cc1.Cl
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(cc2)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H14N4O3S.ClH/c16-11-13-9-2-1-8(7-10(9)14-11)19(17,18)15-5-3-12-4-6-15;/h1-2,7,12H,3-6H2,(H2,13,14,16);1H
• InChIKey: FKCHBUFLPJOUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazine-1-sulfonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride
• IUPAC Traditional name: 5-(piperazine-1-sulfonyl)-1,3-dihydro-1,3-benzodiazol-2-one hydrochloride
• Synonyms: 5-(piperazin-1-ylsulfonyl)-1,3-dihydro-2H-benzimidazol-2-one hydrochloride

Database IDs

• MDL Number: MFCD07687265
• PubChem SID: 164307251
• PubChem CID: 16265350

CALCULATED PROPERTIES

• Acid pKa: 12.397861
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9987807
• LogD (pH = 7.4): -0.53573096
• Log P: -0.33713612
• Molar Refractivity: 72.7015 cm^3
• Polarizability: 27.28584 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 290°C
• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%
• Salt Data: HCl