4-amino-N-(cyclopropylmethyl)benzene-1-sulfonamide

• ChemBase ID: 255649
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(NCC1CC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NCC1CC1
• InChI: InChI=1S/C10H14N2O2S/c11-9-3-5-10(6-4-9)15(13,14)12-7-8-1-2-8/h3-6,8,12H,1-2,7,11H2
• InChIKey: XBXNGYRXFLXLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(cyclopropylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(cyclopropylmethyl)benzenesulfonamide
• Synonyms: 4-amino-N-(cyclopropylmethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD09735142
• PubChem SID: 164311559
• PubChem CID: 16788379

CALCULATED PROPERTIES

• Acid pKa: 10.936995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7542833
• LogD (pH = 7.4): 0.7544882
• Log P: 0.754604
• Molar Refractivity: 59.755 cm^3
• Polarizability: 23.39404 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.017

Product Information

• Purity: 95%