N,N-diethyl-2-hydrazinyl-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 230429
• Molecular Formular: C10H16N4O4S
• Molecular Mass: 288.32344
• Monoisotopic Mass: 288.08922601
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1NN)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1NN)[N+](=O)[O-])CC
• InChI: InChI=1S/C10H16N4O4S/c1-3-13(4-2)19(17,18)10-7-8(14(15)16)5-6-9(10)12-11/h5-7,12H,3-4,11H2,1-2H3
• InChIKey: PQQHIXDRMKLSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-hydrazinyl-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-2-hydrazinyl-5-nitrobenzenesulfonamide
• Synonyms: N,N-Diethyl-2-hydrazino-5-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD02699970
• PubChem SID: 164286339
• PubChem CID: 3685964

CALCULATED PROPERTIES

• Acid pKa: 13.189815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0481298
• LogD (pH = 7.4): 1.0700103
• Log P: 1.0718714
• Molar Refractivity: 74.5379 cm^3
• Polarizability: 27.511642 Å^3
• Polar Surface Area: 121.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.098

Product Information

• Purity: 95%