N-{3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl}-3-chloropropanamide

• ChemBase ID: 234671
• Molecular Formular: C18H20BrClN2O5S
• Molecular Mass: 491.7838
• Monoisotopic Mass: 489.99648243
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCCl)ccc1OC)Nc1cc(c(cc1)OCC)Br
• Canonical SMILES: ClCCC(=O)Nc1ccc(c(c1)S(=O)(=O)Nc1ccc(c(c1)Br)OCC)OC
• InChI: InChI=1S/C18H20BrClN2O5S/c1-3-27-15-6-5-13(10-14(15)19)22-28(24,25)17-11-12(4-7-16(17)26-2)21-18(23)8-9-20/h4-7,10-11,22H,3,8-9H2,1-2H3,(H,21,23)
• InChIKey: IFDKDKNNOHAOAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl}-3-chloropropanamide
• IUPAC Traditional name: N-{3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl}-3-chloropropanamide
• Synonyms: N-(3-{[(3-bromo-4-ethoxyphenyl)amino]sulfonyl}-4-methoxyphenyl)-3-chloropropanamide

Database IDs

• MDL Number: MFCD06335842
• PubChem SID: 164290581
• PubChem CID: 3671624

CALCULATED PROPERTIES

• Acid pKa: 7.0434775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2723598
• LogD (pH = 7.4): 2.8683865
• Log P: 3.283196
• Molar Refractivity: 112.5036 cm^3
• Polarizability: 43.59427 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.419

Product Information

• Purity: 95%