2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one

C17H23ClFNO3S — CID 55703355

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H23ClFNO3S/c1-3-15-6-4-5-9-20(15)17(21)12(2)24(22,23)11-13-7-8-14(19)10-16(13)18/h7-8,10,12,15H,3-6,9,11H2,1-2H3
InChIKeyKCNRPZZEMZXDBE-UHFFFAOYSA-N
MW375.89 g/mol
LogP3.57
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one

2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one (PubChem CID 55703355) has the molecular formula C17H23ClFNO3S and a molecular weight of 375.89 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
PubChem CID55703355
Molecular FormulaC17H23ClFNO3S
Molecular Weight375.89 g/mol
Exact Mass375.11
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCCN1C(=O)C(C)S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H23ClFNO3S/c1-3-15-6-4-5-9-20(15)17(21)12(2)24(22,23)11-13-7-8-14(19)10-16(13)18/h7-8,10,12,15H,3-6,9,11H2,1-2H3
InChIKeyKCNRPZZEMZXDBE-UHFFFAOYSA-N
XLogP3.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one (CID 55703355) is 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one is CCC1CCCCN1C(=O)C(C)S(=O)(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
The InChIKey is KCNRPZZEMZXDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO3S/c1-3-15-6-4-5-9-20(15)17(21)12(2)24(22,23)11-13-7-8-14(19)10-16(13)18/h7-8,10,12,15H,3-6,9,11H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one?
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one has a molecular weight of 375.89 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-1-(2-ethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 55703355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).