N-(5-amino-2-methoxyphenyl)-3,4-dichlorobenzene-1-sulfonamide

• ChemBase ID: 229917
• Molecular Formular: C13H12Cl2N2O3S
• Molecular Mass: 347.21698
• Monoisotopic Mass: 345.99456861
• SMILES: S(=O)(=O)(Nc1cc(N)ccc1OC)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)c1ccc(c(c1)Cl)Cl)N
• InChI: InChI=1S/C13H12Cl2N2O3S/c1-20-13-5-2-8(16)6-12(13)17-21(18,19)9-3-4-10(14)11(15)7-9/h2-7,17H,16H2,1H3
• InChIKey: NSLIZHANISQKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-3,4-dichlorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-3,4-dichlorobenzenesulfonamide
• Synonyms: N-(5-Amino-2-methoxy-phenyl)-3,4-dichloro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03651698
• PubChem SID: 164285827
• PubChem CID: 2218801

CALCULATED PROPERTIES

• Acid pKa: 6.940668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6194546
• LogD (pH = 7.4): 2.2162995
• Log P: 2.6824033
• Molar Refractivity: 83.6634 cm^3
• Polarizability: 32.729702 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.161

Product Information

• Purity: 95%