3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one

C23H23ClFNO3S — CID 123201544

IUPAC3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one
SMILESCCS(=O)(=O)c1ccc(C(CC(=O)C2=CC=CN(C)C2)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C23H23ClFNO3S/c1-3-30(28,29)19-9-6-16(7-10-19)21(20-11-8-18(24)13-22(20)25)14-23(27)17-5-4-12-26(2)15-17/h4-13,21H,3,14-15H2,1-2H3
InChIKeyDFDXZYAZVYPOBM-UHFFFAOYSA-N
MW447.96 g/mol
LogP4.75
Rot. Bonds7

About 3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one

3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one (PubChem CID 123201544) has the molecular formula C23H23ClFNO3S and a molecular weight of 447.96 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one
PubChem CID123201544
Molecular FormulaC23H23ClFNO3S
Molecular Weight447.96 g/mol
Exact Mass447.11
IUPAC Name3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one
SMILESCCS(=O)(=O)c1ccc(C(CC(=O)C2=CC=CN(C)C2)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C23H23ClFNO3S/c1-3-30(28,29)19-9-6-16(7-10-19)21(20-11-8-18(24)13-22(20)25)14-23(27)17-5-4-12-26(2)15-17/h4-13,21H,3,14-15H2,1-2H3
InChIKeyDFDXZYAZVYPOBM-UHFFFAOYSA-N
XLogP4.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one (CID 123201544) is 3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one is CCS(=O)(=O)c1ccc(C(CC(=O)C2=CC=CN(C)C2)c2ccc(Cl)cc2F)cc1.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one?
The InChIKey is DFDXZYAZVYPOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO3S/c1-3-30(28,29)19-9-6-16(7-10-19)21(20-11-8-18(24)13-22(20)25)14-23(27)17-5-4-12-26(2)15-17/h4-13,21H,3,14-15H2,1-2H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one?
3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one has a molecular weight of 447.96 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one is sourced from PubChem (CID 123201544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).