5-amino-N-cyclopropyl-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 277839
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: S(=O)(=O)(c1cc(N)ccc1OC)NC1CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC1CC1)N
• InChI: InChI=1S/C10H14N2O3S/c1-15-9-5-2-7(11)6-10(9)16(13,14)12-8-3-4-8/h2,5-6,8,12H,3-4,11H2,1H3
• InChIKey: AICBVMMORRARCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-cyclopropyl-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-cyclopropyl-2-methoxybenzenesulfonamide
• Synonyms: 5-amino-N-cyclopropyl-2-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11120446
• PubChem SID: 164333749
• PubChem CID: 29277557

CALCULATED PROPERTIES

• Acid pKa: 9.681925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2795582
• LogD (pH = 7.4): 0.279886
• Log P: 0.28191996
• Molar Refractivity: 61.4874 cm^3
• Polarizability: 24.106665 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.321

Product Information

• Purity: 95%