3-amino-4-(diethylamino)-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 229684
• Molecular Formular: C14H25N3O2S
• Molecular Mass: 299.4322
• Monoisotopic Mass: 299.16674806
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(CC)CC)N)N(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1N)S(=O)(=O)N(CC)CC)CC
• InChI: InChI=1S/C14H25N3O2S/c1-5-16(6-2)14-10-9-12(11-13(14)15)20(18,19)17(7-3)8-4/h9-11H,5-8,15H2,1-4H3
• InChIKey: RINICEJHAULPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(diethylamino)-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-(diethylamino)-N,N-diethylbenzenesulfonamide
• Synonyms: 3-Amino-4-diethylamino-N,N-diethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02707916
• PubChem SID: 164285594
• PubChem CID: 4236805

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7316813
• LogD (pH = 7.4): 1.7329621
• Log P: 1.7329785
• Molar Refractivity: 86.1327 cm^3
• Polarizability: 32.61397 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.982

Product Information

• Purity: 95%