methyl 3-(cyclohexylsulfamoyl)thiophene-2-carboxylate

• ChemBase ID: 34193
• Molecular Formular: C12H17NO4S2
• Molecular Mass: 303.39768
• Monoisotopic Mass: 303.05990003
• SMILES: s1c(c(cc1)S(=O)(=O)NC1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C12H17NO4S2/c1-17-12(14)11-10(7-8-18-11)19(15,16)13-9-5-3-2-4-6-9/h7-9,13H,2-6H2,1H3
• InChIKey: NBBOJEYOZYYFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclohexylsulfamoyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(cyclohexylsulfamoyl)thiophene-2-carboxylate
• Synonyms: Methyl 3-[(cyclohexylamino)sulfonyl]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD01489404
• PubChem SID: 160997500
• PubChem CID: 5220297

CALCULATED PROPERTIES

• Acid pKa: 8.712466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5183456
• LogD (pH = 7.4): 2.5003355
• Log P: 2.5185816
• Molar Refractivity: 73.042 cm^3
• Polarizability: 29.157074 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false