5-chloro-N'-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)-2-methylbenzene-1-sulfonohydrazide

• ChemBase ID: 57753
• Molecular Formular: C14H12ClN3O4S2
• Molecular Mass: 385.84578
• Monoisotopic Mass: 384.99577556
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NNS(=O)(=O)c1cc(ccc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)NNC1=NS(=O)(=O)c2c1cccc2)C
• InChI: InChI=1S/C14H12ClN3O4S2/c1-9-6-7-10(15)8-13(9)24(21,22)18-16-14-11-4-2-3-5-12(11)23(19,20)17-14/h2-8,18H,1H3,(H,16,17)
• InChIKey: ZKYAUNHCHCCKJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N'-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)-2-methylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: 5-chloro-N'-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)-2-methylbenzenesulfonohydrazide
• Synonyms: 5-Chloro-N'-(1,1-dioxido-1,2-benzisothiazol-3-yl)-2-methylbenzenesulfonohydrazide

Database IDs

• MDL Number: MFCD01537146
• PubChem SID: 162062516
• PubChem CID: 3543399

CALCULATED PROPERTIES

• Acid pKa: 9.43307
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.269305
• LogD (pH = 7.4): 2.2963505
• Log P: 2.2689533
• Molar Refractivity: 101.3282 cm^3
• Polarizability: 36.064396 Å^3
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false