2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine

C20H23ClFNO2S — CID 142470240

IUPAC2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2CCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClFNO2S/c1-15-5-10-18(11-6-15)26(24,25)23-13-3-2-4-17(23)9-7-16-8-12-20(22)19(21)14-16/h5-6,8,10-12,14,17H,2-4,7,9,13H2,1H3
InChIKeyBOHMBKXSSAMILA-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.96
Rot. Bonds5

About 2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine

2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine (PubChem CID 142470240) has the molecular formula C20H23ClFNO2S and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
PubChem CID142470240
Molecular FormulaC20H23ClFNO2S
Molecular Weight395.93 g/mol
Exact Mass395.11
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCCC2CCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClFNO2S/c1-15-5-10-18(11-6-15)26(24,25)23-13-3-2-4-17(23)9-7-16-8-12-20(22)19(21)14-16/h5-6,8,10-12,14,17H,2-4,7,9,13H2,1H3
InChIKeyBOHMBKXSSAMILA-UHFFFAOYSA-N
XLogP4.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)sulfonyl-2-[2-(4-methylphenyl)ethyl]piperidine
CID 142470254
N'-[(4-chlorophenyl)methyl]-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574366
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 54878321
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
2-[2-(2-methoxyphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 155269120
CID 158253944
CID 158253944
1-(4-chlorophenyl)-3-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 41194713
[2-[2-(3-chloro-4-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;[2-[2-(4-chloro-2-fluorophenyl)ethyl]piperidin-1-yl]-methylidene-(6-methyl-3-pyridinyl)-oxo-λ6-sulfane;[2-[2-(3-chlorophenyl)ethyl]piperidin-1-yl]-methylidene-(4-methylphenyl)-oxo-λ6-sulfane;methane;methylidene-(4-methylphenyl)-oxo-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]-λ6-sulfane
CID 157124134
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine (CID 142470240) is 2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCCCC2CCc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is BOHMBKXSSAMILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO2S/c1-15-5-10-18(11-6-15)26(24,25)23-13-3-2-4-17(23)9-7-16-8-12-20(22)19(21)14-16/h5-6,8,10-12,14,17H,2-4,7,9,13H2,1H3.
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine?
2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 395.93 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 142470240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).