3,4-diamino-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 229806
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)N)CC
• InChI: InChI=1S/C10H17N3O2S/c1-3-13(4-2)16(14,15)8-5-6-9(11)10(12)7-8/h5-7H,3-4,11-12H2,1-2H3
• InChIKey: AMLGOCJQWVBKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3,4-diamino-N,N-diethylbenzenesulfonamide
• Synonyms: 3,4-Diamino-N,N-diethyl-benzenesulfonamide

Database IDs

• CAS Number: 49804-28-6
• MDL Number: MFCD03150675
• PubChem SID: 164285716
• PubChem CID: 3845850

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.081930935
• LogD (pH = 7.4): 0.0823869
• Log P: 0.082392715
• Molar Refractivity: 66.9073 cm^3
• Polarizability: 25.267752 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.591

Product Information

• Purity: 95%