3-(hydrazinecarbonyl)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 230559
• Molecular Formular: C9H13N3O3S
• Molecular Mass: 243.28282
• Monoisotopic Mass: 243.06776229
• SMILES: S(=O)(=O)(c1cc(C(=O)NN)ccc1)N(C)C
• Canonical SMILES: NNC(=O)c1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H13N3O3S/c1-12(2)16(14,15)8-5-3-4-7(6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)
• InChIKey: PDYSBCAKDARVOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydrazinecarbonyl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(hydrazinecarbonyl)-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-Hydrazinocarbonyl-N,N-dimethyl-benzenesulfonamide

Database IDs

• CAS Number: 96134-79-1
• MDL Number: MFCD03478290
• PubChem SID: 164286469
• PubChem CID: 3848951

CALCULATED PROPERTIES

• Acid pKa: 13.443066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41998994
• LogD (pH = 7.4): -0.4192169
• Log P: -0.41920668
• Molar Refractivity: 61.5718 cm^3
• Polarizability: 23.615908 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.28

Product Information

• Purity: 95%