3-amino-4-(diethylamino)benzene-1-sulfonamide

• ChemBase ID: 238343
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(CC)CC)N)N
• Canonical SMILES: CCN(c1ccc(cc1N)S(=O)(=O)N)CC
• InChI: InChI=1S/C10H17N3O2S/c1-3-13(4-2)10-6-5-8(7-9(10)11)16(12,14)15/h5-7H,3-4,11H2,1-2H3,(H2,12,14,15)
• InChIKey: IDVXYIQBYRMGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(diethylamino)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-(diethylamino)benzenesulfonamide
• Synonyms: 3-amino-4-(diethylamino)benzenesulfonamide

Database IDs

• CAS Number: 41893-78-1
• MDL Number: MFCD06353537
• PubChem SID: 164294253
• PubChem CID: 3710393

CALCULATED PROPERTIES

• Acid pKa: 11.003536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57064086
• LogD (pH = 7.4): 0.57189727
• Log P: 0.5720104
• Molar Refractivity: 66.8421 cm^3
• Polarizability: 25.266527 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%