3-amino-N,N-diethyl-4-(ethylamino)benzene-1-sulfonamide

• ChemBase ID: 232526
• Molecular Formular: C12H21N3O2S
• Molecular Mass: 271.37904
• Monoisotopic Mass: 271.13544793
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCC)N)N(CC)CC
• Canonical SMILES: CCNc1ccc(cc1N)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C12H21N3O2S/c1-4-14-12-8-7-10(9-11(12)13)18(16,17)15(5-2)6-3/h7-9,14H,4-6,13H2,1-3H3
• InChIKey: IDDMVWHKXNLQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-(ethylamino)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-(ethylamino)benzenesulfonamide
• Synonyms: 3-amino-N,N-diethyl-4-(ethylamino)benzenesulfonamide

Database IDs

• MDL Number: MFCD04614718
• PubChem SID: 164288436
• PubChem CID: 3781296

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7383511
• LogD (pH = 7.4): 0.7408725
• Log P: 0.74090475
• Molar Refractivity: 77.1493 cm^3
• Polarizability: 28.93866 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.886

Product Information

• Purity: 95%