4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]aniline

• ChemBase ID: 234524
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(N)cc1
• Canonical SMILES: CC1OC(C)CN(C1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H18N2O3S/c1-9-7-14(8-10(2)17-9)18(15,16)12-5-3-11(13)4-6-12/h3-6,9-10H,7-8,13H2,1-2H3
• InChIKey: ZHDKFRBHCZXAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]aniline
• IUPAC Traditional name: 4-(2,6-dimethylmorpholin-4-ylsulfonyl)aniline
• Synonyms: 4-[(2,6-dimethylmorpholin-4-yl)sulfonyl]aniline

Database IDs

• MDL Number: MFCD03444390
• PubChem SID: 164290434
• PubChem CID: 4388857

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8120288
• LogD (pH = 7.4): 0.8123483
• Log P: 0.81235236
• Molar Refractivity: 70.6218 cm^3
• Polarizability: 27.783062 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.594

Product Information

• Purity: 95%