5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

C22H20ClFN2O4S — CID 86661128

IUPAC5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(/C(CC(c2cccc(S(C)(=O)=O)c2)c2ccc(Cl)cc2F)=N\O)ccc1=O
InChIInChI=1S/C22H20ClFN2O4S/c1-26-13-15(6-9-22(26)27)21(25-28)12-19(18-8-7-16(23)11-20(18)24)14-4-3-5-17(10-14)31(2,29)30/h3-11,13,19,28H,12H2,1-2H3/b25-21-
InChIKeyOBHCZRYAZFGCJI-DAFNUICNSA-N
MW462.93 g/mol
LogP3.98
Rot. Bonds6

About 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 86661128) has the molecular formula C22H20ClFN2O4S and a molecular weight of 462.93 g/mol. Its IUPAC name is 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
PubChem CID86661128
Molecular FormulaC22H20ClFN2O4S
Molecular Weight462.93 g/mol
Exact Mass462.08
IUPAC Name5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(/C(CC(c2cccc(S(C)(=O)=O)c2)c2ccc(Cl)cc2F)=N\O)ccc1=O
InChIInChI=1S/C22H20ClFN2O4S/c1-26-13-15(6-9-22(26)27)21(25-28)12-19(18-8-7-16(23)11-20(18)24)14-4-3-5-17(10-14)31(2,29)30/h3-11,13,19,28H,12H2,1-2H3/b25-21-
InChIKeyOBHCZRYAZFGCJI-DAFNUICNSA-N
XLogP3.98
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 86661128) is 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is Cn1cc(/C(CC(c2cccc(S(C)(=O)=O)c2)c2ccc(Cl)cc2F)=N\O)ccc1=O.
What is the InChIKey of 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is OBHCZRYAZFGCJI-DAFNUICNSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S/c1-26-13-15(6-9-22(26)27)21(25-28)12-19(18-8-7-16(23)11-20(18)24)14-4-3-5-17(10-14)31(2,29)30/h3-11,13,19,28H,12H2,1-2H3/b25-21-.
What are the key properties of 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 462.93 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-(3-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 86661128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).