S-(2,1,3-benzothiadiazol-4-yl)-1-(hydrazinecarbonyl)methanesulfonamido

• ChemBase ID: 82762
• Molecular Formular: C8H9N5O3S2
• Molecular Mass: 287.31876
• Monoisotopic Mass: 287.01468117
• SMILES: S(=O)(=O)(c1cccc2nsnc12)NCC(=O)NN
• Canonical SMILES: NNC(=O)CNS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C8H9N5O3S2/c9-11-7(14)4-10-18(15,16)6-3-1-2-5-8(6)13-17-12-5/h1-3,10H,4,9H2,(H,11,14)
• InChIKey: DLLYSGSUPSUOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(2,1,3-benzothiadiazol-4-yl)-1-(hydrazinecarbonyl)methanesulfonamido
• IUPAC Traditional name: S-(2,1,3-benzothiadiazol-4-yl)-1-(hydrazinecarbonyl)methanesulfonamido
• Synonyms: N4-(2-hydrazino-2-oxoethyl)-2,1,3-benzothiadiazole-4-sulphonamide

Database IDs

• CAS Number: 175203-26-6
• MDL Number: MFCD00068054
• PubChem SID: 162069881
• PubChem CID: 2779058

CALCULATED PROPERTIES

• Acid pKa: 8.989889
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.67992496
• LogD (pH = 7.4): -0.6886225
• Log P: -0.6788533
• Molar Refractivity: 65.9859 cm^3
• Polarizability: 26.541634 Å^3
• Polar Surface Area: 127.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true