4-methoxy-3-(piperidine-1-sulfonyl)aniline

• ChemBase ID: 17368
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: c1(c(ccc(c1)N)OC)S(=O)(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCCC1)N
• InChI: InChI=1S/C12H18N2O3S/c1-17-11-6-5-10(13)9-12(11)18(15,16)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
• InChIKey: KQRVYEUKKGMVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 4-methoxy-3-(piperidine-1-sulfonyl)aniline
• Synonyms: 4-Methoxy-3-(piperidine-1-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD03964197
• PubChem SID: 160980675
• PubChem CID: 3161248

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8877429
• LogD (pH = 7.4): 0.8903641
• Log P: 0.8903976
• Molar Refractivity: 71.3149 cm^3
• Polarizability: 27.769804 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.376

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%