N'-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)-2,4-dimethylbenzene-1-sulfonohydrazide

• ChemBase ID: 57752
• Molecular Formular: C15H15N3O4S2
• Molecular Mass: 365.4273
• Monoisotopic Mass: 365.05039798
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NNS(=O)(=O)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)S(=O)(=O)NNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C15H15N3O4S2/c1-10-7-8-13(11(2)9-10)24(21,22)18-16-15-12-5-3-4-6-14(12)23(19,20)17-15/h3-9,18H,1-2H3,(H,16,17)
• InChIKey: QARULBNZWNDVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)-2,4-dimethylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: N'-(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)-2,4-dimethylbenzenesulfonohydrazide
• Synonyms: N'-(1,1-Dioxido-1,2-benzisothiazol-3-yl)-2,4-dimethylbenzenesulfonohydrazide

Database IDs

• MDL Number: MFCD01204249
• PubChem SID: 162062515
• PubChem CID: 4683593

CALCULATED PROPERTIES

• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.378363
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.17835
• LogD (pH = 7.4): 2.1815517
• Log P: 2.17833
• Molar Refractivity: 101.5646 cm^3
• Polarizability: 35.889194 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false