N-(3-aminophenyl)cyclopropanesulfonamide

• ChemBase ID: 118505
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(C1CC1)Nc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C9H12N2O2S/c10-7-2-1-3-8(6-7)11-14(12,13)9-4-5-9/h1-3,6,9,11H,4-5,10H2
• InChIKey: VLUULAMFFQDPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)cyclopropanesulfonamide
• IUPAC Traditional name: N-(3-aminophenyl)cyclopropanesulfonamide
• Synonyms: N-(3-aminophenyl)cyclopropanesulfonamide

Database IDs

• MDL Number: MFCD16653433
• PubChem SID: 162102574
• PubChem CID: 45496793

CALCULATED PROPERTIES

• Acid pKa: 10.309827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26339784
• LogD (pH = 7.4): 0.28661603
• Log P: 0.287402
• Molar Refractivity: 54.9004 cm^3
• Polarizability: 21.592115 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.019

Product Information

• Purity: 95+%