N'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]benzenesulfonohydrazide

• ChemBase ID: 81294
• Molecular Formular: C11H13ClN4O4S2
• Molecular Mass: 364.82832
• Monoisotopic Mass: 364.0066746
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)NNS(=O)(=O)c1ccccc1
• Canonical SMILES: Cn1nc(c(c1Cl)S(=O)(=O)NNS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C11H13ClN4O4S2/c1-8-10(11(12)16(2)13-8)22(19,20)15-14-21(17,18)9-6-4-3-5-7-9/h3-7,14-15H,1-2H3
• InChIKey: ZLITVRLSVLIJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]benzenesulfonohydrazide
• IUPAC Traditional name: N'-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)benzenesulfonohydrazide
• Synonyms: 5-chloro-1,3-dimethyl-N'-(phenylsulphonyl)-1H-pyrazole-4-sulphonohydrazide

Database IDs

• MDL Number: MFCD00121041
• PubChem SID: 162068413
• PubChem CID: 2777163

CALCULATED PROPERTIES

• Acid pKa: 3.1613157
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8705099
• LogD (pH = 7.4): 2.2823086
• Log P: 0.4776777
• Molar Refractivity: 93.1326 cm^3
• Polarizability: 32.97596 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true