3-amino-N,N-diethyl-4-[(2-methoxyphenyl)amino]benzene-1-sulfonamide

• ChemBase ID: 229453
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(c1cc(c(Nc2c(OC)cccc2)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Nc1ccccc1OC)CC
• InChI: InChI=1S/C17H23N3O3S/c1-4-20(5-2)24(21,22)13-10-11-15(14(18)12-13)19-16-8-6-7-9-17(16)23-3/h6-12,19H,4-5,18H2,1-3H3
• InChIKey: UNEBVKXIXLVESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-[(2-methoxyphenyl)amino]benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-[(2-methoxyphenyl)amino]benzenesulfonamide
• Synonyms: 3-Amino-N,N-diethyl-4-(2-methoxy-phenylamino)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02701336
• PubChem SID: 164285363
• PubChem CID: 3254740

CALCULATED PROPERTIES

• Acid pKa: 17.532894
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1935272
• LogD (pH = 7.4): 2.1935725
• Log P: 2.1935732
• Molar Refractivity: 97.1563 cm^3
• Polarizability: 37.36094 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.319

Product Information

• Purity: 95%