2-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-5-methanesulfonylaniline

• ChemBase ID: 241552
• Molecular Formular: C13H16ClNO3S
• Molecular Mass: 301.78904
• Monoisotopic Mass: 301.05394206
• SMILES: S(=O)(=O)(c1cc(NCC2OC=CCC2)c(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1NCC1CCC=CO1)S(=O)(=O)C
• InChI: InChI=1S/C13H16ClNO3S/c1-19(16,17)11-5-6-12(14)13(8-11)15-9-10-4-2-3-7-18-10/h3,5-8,10,15H,2,4,9H2,1H3
• InChIKey: AFYBFQHPXHHVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-5-methanesulfonylaniline
• IUPAC Traditional name: 2-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-5-methanesulfonylaniline
• Synonyms: 2-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-5-methanesulfonylaniline

Database IDs

• MDL Number: MFCD17297396
• PubChem SID: 164297462
• PubChem CID: 55030259

CALCULATED PROPERTIES

• Acid pKa: 16.252665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7653859
• LogD (pH = 7.4): 1.7655123
• Log P: 1.7655139
• Molar Refractivity: 78.009 cm^3
• Polarizability: 30.138596 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%