2-methoxy-5-(piperidine-1-sulfonyl)aniline

• ChemBase ID: 17367
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: c1(S(=O)(=O)N2CCCCC2)cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H18N2O3S/c1-17-12-6-5-10(9-11(12)13)18(15,16)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
• InChIKey: CDLUSPMUARXZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-methoxy-5-(piperidine-1-sulfonyl)aniline
• Synonyms: 2-Methoxy-5-(piperidine-1-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD03147336
• PubChem SID: 160980674
• PubChem CID: 3161247

CALCULATED PROPERTIES

• Acid pKa: 19.96068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8900081
• LogD (pH = 7.4): 0.8903927
• Log P: 0.8903976
• Molar Refractivity: 71.3149 cm^3
• Polarizability: 27.768713 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.036

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%