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

• ChemBase ID: 14512
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1CC(CCC1)C)c1ccc(N)cc1
• Canonical SMILES: CC1CCCN(C1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H18N2O2S/c1-10-3-2-8-14(9-10)17(15,16)12-6-4-11(13)5-7-12/h4-7,10H,2-3,8-9,13H2,1H3
• InChIKey: USLQEPOHTJUPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109069-00-3
• MDL Number: MFCD02746182
• PubChem SID: 160977819
• PubChem CID: 3146105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4126911
• LogD (pH = 7.4): 1.4130373
• Log P: 1.4130417
• Molar Refractivity: 69.3233 cm^3
• Polarizability: 27.066498 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.322

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%