5-chloro-N-[1-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-2-methoxybenzamide

• ChemBase ID: 286865
• Molecular Formular: C23H28ClN3O5S
• Molecular Mass: 494.00352
• Monoisotopic Mass: 493.14381969
• SMILES: COc1c(cc(Cl)cc1)C(=O)NC(C)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
• Canonical SMILES: COc1ccc(cc1C(=O)NC(c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1)C)Cl
• InChI: InChI=1S/C23H28ClN3O5S/c1-15(25-22(28)20-14-17(24)10-13-21(20)32-2)16-8-11-19(12-9-16)33(30,31)27-23(29)26-18-6-4-3-5-7-18/h8-15,18H,3-7H2,1-2H3,(H,25,28)(H2,26,27,29)
• InChIKey: SAXQMDVJWUXSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[1-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-2-methoxybenzamide
• IUPAC Traditional name: 5-chloro-N-(1-{4-[(cyclohexylcarbamoyl)aminosulfonyl]phenyl}ethyl)-2-methoxybenzamide
• Synonyms: 5-Chloro-N-(4-(N-(cyclohexylcarbamoyl)sulfamoyl)phenethyl)-2-methoxybenzamide

Database IDs

• CAS Number: 10238-21-8
• MDL Number: MFCD00056625
• PubChem SID: 180672396
• PubChem CID: 21528100

CALCULATED PROPERTIES

• Acid pKa: 4.32013
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.146813
• LogD (pH = 7.4): 2.9788752
• Log P: 3.9190238
• Molar Refractivity: 126.6439 cm^3
• Polarizability: 49.535637 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%