N-(4-aminophenyl)cyclopropanesulfonamide

• ChemBase ID: 118504
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(C1CC1)Nc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C9H12N2O2S/c10-7-1-3-8(4-2-7)11-14(12,13)9-5-6-9/h1-4,9,11H,5-6,10H2
• InChIKey: CZMQONHLYNJQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)cyclopropanesulfonamide
• IUPAC Traditional name: N-(4-aminophenyl)cyclopropanesulfonamide
• Synonyms: N-(4-aminophenyl)cyclopropanesulfonamide

Database IDs

• MDL Number: MFCD16653432
• PubChem SID: 162098465
• PubChem CID: 45496792

CALCULATED PROPERTIES

• Acid pKa: 12.130942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2591752
• LogD (pH = 7.4): 0.28702727
• Log P: 0.287402
• Molar Refractivity: 54.9004 cm^3
• Polarizability: 21.590807 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.982

Product Information

• Purity: 95+%