4-(piperazine-1-sulfonyl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 250730
• Molecular Formular: C10H16ClN3O4S2
• Molecular Mass: 341.83474
• Monoisotopic Mass: 341.02707569
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(S(=O)(=O)N)cc1.Cl
• Canonical SMILES: O=S(=O)(c1ccc(cc1)S(=O)(=O)N)N1CCNCC1.Cl
• InChI: InChI=1S/C10H15N3O4S2.ClH/c11-18(14,15)9-1-3-10(4-2-9)19(16,17)13-7-5-12-6-8-13;/h1-4,12H,5-8H2,(H2,11,14,15);1H
• InChIKey: YEWDDFPMSJKHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07685850
• PubChem SID: 164306640
• PubChem CID: 16263381

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.1037043
• Log P: -0.9032689
• Molar Refractivity: 70.9226 cm^3
• Polarizability: 29.15434 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.696333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5648353

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): -0.128

Product Information

• Purity: 95%
• Salt Data: HCl