2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 285958
• Molecular Formular: C13H7Cl2N3O4S2
• Molecular Mass: 404.24838
• Monoisotopic Mass: 402.92550308
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1Cl)Nc1nc2c(s1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)NS(=O)(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H7Cl2N3O4S2/c14-7-1-4-10-11(5-7)23-13(16-10)17-24(21,22)12-6-8(18(19)20)2-3-9(12)15/h1-6H,(H,16,17)
• InChIKey: YWZLZBKCXMSEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzenesulfonamide
• Synonyms: 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD06689714
• PubChem SID: 180671489
• PubChem CID: 4850412

CALCULATED PROPERTIES

• Acid pKa: 6.4976754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.396806
• LogD (pH = 7.4): 3.761093
• Log P: 4.4334607
• Molar Refractivity: 90.3685 cm^3
• Polarizability: 36.318745 Å^3
• Polar Surface Area: 104.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 328 - 330°C
• Hydrophobicity(logP): 4.282

Product Information

• Purity: 95%