5-(morpholine-4-sulfonyl)-2-(propan-2-yloxy)aniline

• ChemBase ID: 232637
• Molecular Formular: C13H20N2O4S
• Molecular Mass: 300.3739
• Monoisotopic Mass: 300.11437813
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(OC(C)C)cc1)N
• Canonical SMILES: CC(Oc1ccc(cc1N)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C13H20N2O4S/c1-10(2)19-13-4-3-11(9-12(13)14)20(16,17)15-5-7-18-8-6-15/h3-4,9-10H,5-8,14H2,1-2H3
• InChIKey: WFUHYEDIZJQFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)-2-(propan-2-yloxy)aniline
• IUPAC Traditional name: 2-isopropoxy-5-(morpholine-4-sulfonyl)aniline
• Synonyms: 2-isopropoxy-5-(morpholin-4-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD04618151
• PubChem SID: 164288547
• PubChem CID: 3868598

CALCULATED PROPERTIES

• Acid pKa: 19.903038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5945485
• LogD (pH = 7.4): 0.5949094
• Log P: 0.594914
• Molar Refractivity: 77.4148 cm^3
• Polarizability: 30.327236 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%