N-(4-aminobenzenesulfonyl)-1-methylcyclopentane-1-carboxamide

• ChemBase ID: 113475
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: S(=O)(=O)(NC(=O)C1(C)CCCC1)c1ccc(N)cc1
• Canonical SMILES: O=C(C1(C)CCCC1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H18N2O3S/c1-13(8-2-3-9-13)12(16)15-19(17,18)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9,14H2,1H3,(H,15,16)
• InChIKey: KAJRXCICRFKNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminobenzenesulfonyl)-1-methylcyclopentane-1-carboxamide
• IUPAC Traditional name: N-(4-aminobenzenesulfonyl)-1-methylcyclopentane-1-carboxamide
• Synonyms: N-[(4-Aminophenyl)sulfonyl]-1-methylcyclopentanecarboxamide

Database IDs

• MDL Number: MFCD09510363
• PubChem SID: 162097859
• PubChem CID: 16584797

CALCULATED PROPERTIES

• Acid pKa: 4.193321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1559559
• LogD (pH = 7.4): 1.0230478
• Log P: 1.9639068
• Molar Refractivity: 73.5844 cm^3
• Polarizability: 29.003807 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.674

Product Information

• Purity: 95+%