4-(piperazine-1-sulfonyl)benzamide hydrochloride

• ChemBase ID: 250590
• Molecular Formular: C11H16ClN3O3S
• Molecular Mass: 305.78104
• Monoisotopic Mass: 305.06009007
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(C(=O)N)cc1.Cl
• Canonical SMILES: NC(=O)c1ccc(cc1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H15N3O3S.ClH/c12-11(15)9-1-3-10(4-2-9)18(16,17)14-7-5-13-6-8-14;/h1-4,13H,5-8H2,(H2,12,15);1H
• InChIKey: VQOMQCFOPHCUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazine-1-sulfonyl)benzamide hydrochloride
• IUPAC Traditional name: 4-(piperazine-1-sulfonyl)benzamide hydrochloride
• Synonyms: 4-(piperazin-1-ylsulfonyl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD07352311
• PubChem SID: 164306500
• PubChem CID: 16258785

CALCULATED PROPERTIES

• Acid pKa: 13.526087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.320304
• LogD (pH = 7.4): -0.85724956
• Log P: -0.65865934
• Molar Refractivity: 67.8431 cm^3
• Polarizability: 26.656593 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.082

Product Information

• Purity: 95%
• Salt Data: HCl