4-methyl-3-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 17991
• Molecular Formular: C11H16N2O3S
• Molecular Mass: 256.32134
• Monoisotopic Mass: 256.08816338
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N1CCOCC1)N
• InChI: InChI=1S/C11H16N2O3S/c1-9-2-3-10(12)8-11(9)17(14,15)13-4-6-16-7-5-13/h2-3,8H,4-7,12H2,1H3
• InChIKey: ZDEUKHHQBDSQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 4-methyl-3-(morpholine-4-sulfonyl)aniline
• Synonyms: 4-Methyl-3-(morpholine-4-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD01246093
• PubChem SID: 160981298
• PubChem CID: 570632

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49139974
• LogD (pH = 7.4): 0.49260828
• Log P: 0.4926237
• Molar Refractivity: 66.8254 cm^3
• Polarizability: 25.877851 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.055

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%