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

• ChemBase ID: 233693
• Molecular Formular: C12H21N3O2S
• Molecular Mass: 271.37904
• Monoisotopic Mass: 271.13544793
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(C)C)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)N(C)C)CC
• InChI: InChI=1S/C12H21N3O2S/c1-5-15(6-2)18(16,17)10-7-8-12(14(3)4)11(13)9-10/h7-9H,5-6,13H2,1-4H3
• InChIKey: GVYOYNOYNUNECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(dimethylamino)-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-(dimethylamino)-N,N-diethylbenzenesulfonamide
• Synonyms: 3-amino-4-(dimethylamino)-N,N-diethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD04620399
• PubChem SID: 164289603
• PubChem CID: 4665710

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0190136
• LogD (pH = 7.4): 1.0193582
• Log P: 1.0193626
• Molar Refractivity: 76.6355 cm^3
• Polarizability: 28.938116 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.924

Product Information

• Purity: 95%