3-amino-4-methoxy-N-(oxan-4-yl)benzene-1-sulfonamide

• ChemBase ID: 279466
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)NC1CCOCC1
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)NC1CCOCC1
• InChI: InChI=1S/C12H18N2O4S/c1-17-12-3-2-10(8-11(12)13)19(15,16)14-9-4-6-18-7-5-9/h2-3,8-9,14H,4-7,13H2,1H3
• InChIKey: UXZLUOINJQAPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxy-N-(oxan-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-methoxy-N-(oxan-4-yl)benzenesulfonamide
• Synonyms: 3-amino-4-methoxy-N-(oxan-4-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12489053
• PubChem SID: 164335376
• PubChem CID: 43609651

CALCULATED PROPERTIES

• Acid pKa: 10.5075245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.22283818
• LogD (pH = 7.4): -0.22276346
• Log P: -0.22245847
• Molar Refractivity: 72.7517 cm^3
• Polarizability: 28.497818 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.029

Product Information

• Purity: 95%