4-methyl-2-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 115379
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)N)N1CCOCC1
• Canonical SMILES: Nc1ccc(cc1S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C11H16N2O3S/c1-9-2-3-10(12)11(8-9)17(14,15)13-4-6-16-7-5-13/h2-3,8H,4-7,12H2,1H3
• InChIKey: OHLCPGQCQHTQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 4-methyl-2-(morpholine-4-sulfonyl)aniline
• Synonyms: [4-methyl-2-(morpholin-4-ylsulfonyl)phenyl]amine; 4-methyl-2-(morpholin-4-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD02712813
• PubChem SID: 162100356
• PubChem CID: 16226841

CALCULATED PROPERTIES

• Acid pKa: 18.36453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4925372
• LogD (pH = 7.4): 0.4926226
• Log P: 0.4926237
• Molar Refractivity: 66.8254 cm^3
• Polarizability: 25.878073 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.121
• Hydrophobicity(logP): 1.795

Product Information

• Purity: 95%; 95+%