5-(ethanesulfonyl)-2-(morpholin-4-yl)aniline

• ChemBase ID: 22055
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: c1c(cc(c(c1)N1CCOCC1)N)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)N)N1CCOCC1
• InChI: InChI=1S/C12H18N2O3S/c1-2-18(15,16)10-3-4-12(11(13)9-10)14-5-7-17-8-6-14/h3-4,9H,2,5-8,13H2,1H3
• InChIKey: MNQDMYVRQJUHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethanesulfonyl)-2-(morpholin-4-yl)aniline
• IUPAC Traditional name: 5-(ethanesulfonyl)-2-(morpholin-4-yl)aniline
• Synonyms: 4-[2-Amino-4-(ethylsulphonyl)phenyl]morpholine; 3-Amino-4-(morpholin-4-yl)phenyl ethyl sulphone; 5-(Ethylsulphonyl)-2-(morpholin-4-yl)aniline; 5-Ethylsulfonyl-2-morpholin-4-yl-aniline

Database IDs

• CAS Number: 942474-43-3
• MDL Number: MFCD08692447
• PubChem SID: 160985362
• PubChem CID: 26597343

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38298574
• LogD (pH = 7.4): 0.38316667
• Log P: 0.383169
• Molar Refractivity: 72.9307 cm^3
• Polarizability: 27.787102 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false