3-methoxy-4-[(4-methylpiperidin-1-yl)sulfonyl]aniline

• ChemBase ID: 14511
• Molecular Formular: C13H20N2O3S
• Molecular Mass: 284.3745
• Monoisotopic Mass: 284.11946351
• SMILES: c1(S(=O)(=O)N2CCC(CC2)C)c(cc(cc1)N)OC
• Canonical SMILES: COc1cc(N)ccc1S(=O)(=O)N1CCC(CC1)C
• InChI: InChI=1S/C13H20N2O3S/c1-10-5-7-15(8-6-10)19(16,17)13-4-3-11(14)9-12(13)18-2/h3-4,9-10H,5-8,14H2,1-2H3
• InChIKey: FYBBJTGVNUYVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(4-methylpiperidin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 3-methoxy-4-(4-methylpiperidin-1-ylsulfonyl)aniline
• Synonyms: 3-Methoxy-4-(4-methyl-piperidine-1-sulfonyl)-phenylamine

Database IDs

• CAS Number: 436091-53-1
• MDL Number: MFCD02746180
• PubChem SID: 160977818
• PubChem CID: 863002

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1772505
• LogD (pH = 7.4): 1.1774147
• Log P: 1.1774167
• Molar Refractivity: 75.8635 cm^3
• Polarizability: 29.60421 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false