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

• ChemBase ID: 233724
• Molecular Formular: C11H15ClN2O2S
• Molecular Mass: 274.767
• Monoisotopic Mass: 274.05427641
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)N1CCCCC1
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)N1CCCCC1)N
• InChI: InChI=1S/C11H15ClN2O2S/c12-10-5-4-9(13)8-11(10)17(15,16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,13H2
• InChIKey: DJKWMDKTRGWWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 4-chloro-3-(piperidine-1-sulfonyl)aniline
• Synonyms: 4-chloro-3-(piperidin-1-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD04606942
• PubChem SID: 164289634
• PubChem CID: 5016598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.651972
• LogD (pH = 7.4): 1.6521118
• Log P: 1.6521136
• Molar Refractivity: 69.6565 cm^3
• Polarizability: 27.15809 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.314

Product Information

• Purity: 95%