3-amino-N-cyclopropyl-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 78224
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: O(c1c(cc(cc1)S(=O)(=O)NC1CC1)N)C
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C10H14N2O3S/c1-15-10-5-4-8(6-9(10)11)16(13,14)12-7-2-3-7/h4-7,12H,2-3,11H2,1H3
• InChIKey: DQJXGGZGZBZOPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclopropyl-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-cyclopropyl-4-methoxybenzenesulfonamide
• Synonyms: 3-amino-N-cyclopropyl-4-methoxybenzenesulfonamide; 3-Amino-N-cyclopropyl-4-methoxybenzenesulphonamide

Database IDs

• CAS Number: 929973-72-8
• MDL Number: MFCD09040586
• PubChem SID: 162104406
• PubChem CID: 16227903

CALCULATED PROPERTIES

• Acid pKa: 10.508054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28157407
• LogD (pH = 7.4): 0.28161576
• Log P: 0.28191996
• Molar Refractivity: 61.4874 cm^3
• Polarizability: 24.105585 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.751

Product Information

• Purity: 95%