N,N-diethyl-4-hydrazinyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 230430
• Molecular Formular: C10H16N4O4S
• Molecular Mass: 288.32344
• Monoisotopic Mass: 288.08922601
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)NN)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NN)CC
• InChI: InChI=1S/C10H16N4O4S/c1-3-13(4-2)19(17,18)8-5-6-9(12-11)10(7-8)14(15)16/h5-7,12H,3-4,11H2,1-2H3
• InChIKey: BWCJCBNRARESCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-hydrazinyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-4-hydrazinyl-3-nitrobenzenesulfonamide
• Synonyms: N,N-Diethyl-4-hydrazino-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704608
• PubChem SID: 164286340
• PubChem CID: 3682574

CALCULATED PROPERTIES

• Acid pKa: 12.582252
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6657966
• LogD (pH = 7.4): 1.7108932
• Log P: 1.7218714
• Molar Refractivity: 74.5379 cm^3
• Polarizability: 27.51195 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%