3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one

C22H21ClFNO3S — CID 141325068

IUPAC3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one
SMILESCN1C=C(C(=O)CC(c2cccc(S(C)(=O)=O)c2)c2ccc(Cl)cc2F)C=CC1
InChIInChI=1S/C22H21ClFNO3S/c1-25-10-4-6-16(14-25)22(26)13-20(19-9-8-17(23)12-21(19)24)15-5-3-7-18(11-15)29(2,27)28/h3-9,11-12,14,20H,10,13H2,1-2H3
InChIKeyBWIQDNLBAPFMGQ-UHFFFAOYSA-N
MW433.93 g/mol
LogP4.36
Rot. Bonds6

About 3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one

3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one (PubChem CID 141325068) has the molecular formula C22H21ClFNO3S and a molecular weight of 433.93 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one
PubChem CID141325068
Molecular FormulaC22H21ClFNO3S
Molecular Weight433.93 g/mol
Exact Mass433.09
IUPAC Name3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one
SMILESCN1C=C(C(=O)CC(c2cccc(S(C)(=O)=O)c2)c2ccc(Cl)cc2F)C=CC1
InChIInChI=1S/C22H21ClFNO3S/c1-25-10-4-6-16(14-25)22(26)13-20(19-9-8-17(23)12-21(19)24)15-5-3-7-18(11-15)29(2,27)28/h3-9,11-12,14,20H,10,13H2,1-2H3
InChIKeyBWIQDNLBAPFMGQ-UHFFFAOYSA-N
XLogP4.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 54.36
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)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one (CID 141325068) is 3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one is CN1C=C(C(=O)CC(c2cccc(S(C)(=O)=O)c2)c2ccc(Cl)cc2F)C=CC1.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one?
The InChIKey is BWIQDNLBAPFMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO3S/c1-25-10-4-6-16(14-25)22(26)13-20(19-9-8-17(23)12-21(19)24)15-5-3-7-18(11-15)29(2,27)28/h3-9,11-12,14,20H,10,13H2,1-2H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one?
3-(4-chloro-2-fluorophenyl)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one has a molecular weight of 433.93 g/mol, XLogP of 4.36, 6 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)-1-(1-methyl-2H-pyridin-5-yl)-3-(3-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 141325068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).