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

• ChemBase ID: 57746
• Molecular Formular: C14H13N3O4S2
• Molecular Mass: 351.40072
• Monoisotopic Mass: 351.03474791
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NNS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C14H13N3O4S2/c1-10-6-8-11(9-7-10)22(18,19)17-15-14-12-4-2-3-5-13(12)23(20,21)16-14/h2-9,17H,1H3,(H,15,16)
• InChIKey: IFTYVPQMKBXUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00760675
• PubChem SID: 162062509
• PubChem CID: 1121368

CALCULATED PROPERTIES

• Acid pKa: 10.169426
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6649588
• LogD (pH = 7.4): 1.6701059
• Log P: 1.6649086
• Molar Refractivity: 96.5234 cm^3
• Polarizability: 34.13168 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