2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone

C16H21ClFNO3S — CID 55703519

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CS(=O)(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H21ClFNO3S/c1-2-12-6-3-4-9-19(12)16(20)11-23(21,22)10-13-14(17)7-5-8-15(13)18/h5,7-8,12H,2-4,6,9-11H2,1H3
InChIKeyLZIXZVNTGMLXJR-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.18
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone

2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 55703519) has the molecular formula C16H21ClFNO3S and a molecular weight of 361.87 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone
PubChem CID55703519
Molecular FormulaC16H21ClFNO3S
Molecular Weight361.87 g/mol
Exact Mass361.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CS(=O)(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H21ClFNO3S/c1-2-12-6-3-4-9-19(12)16(20)11-23(21,22)10-13-14(17)7-5-8-15(13)18/h5,7-8,12H,2-4,6,9-11H2,1H3
InChIKeyLZIXZVNTGMLXJR-UHFFFAOYSA-N
XLogP3.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone (CID 55703519) is 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1C(=O)CS(=O)(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone?
The InChIKey is LZIXZVNTGMLXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO3S/c1-2-12-6-3-4-9-19(12)16(20)11-23(21,22)10-13-14(17)7-5-8-15(13)18/h5,7-8,12H,2-4,6,9-11H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone?
2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 361.87 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 55703519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).