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

• ChemBase ID: 14510
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: c1(c(cc(cc1)N)OC)S(=O)(=O)N1CCOCC1
• Canonical SMILES: COc1cc(N)ccc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H16N2O4S/c1-16-10-8-9(12)2-3-11(10)18(14,15)13-4-6-17-7-5-13/h2-3,8H,4-7,12H2,1H3
• InChIKey: OBKRXLAXXILPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 3-methoxy-4-(morpholine-4-sulfonyl)aniline
• Synonyms: 3-Methoxy-4-(morpholine-4-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD02746179
• PubChem SID: 160977817
• PubChem CID: 863001

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17862286
• LogD (pH = 7.4): -0.1784709
• Log P: -0.17846896
• Molar Refractivity: 68.2474 cm^3
• Polarizability: 26.671038 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false