5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

C22H20F2N2O4S — CID 76671414

IUPAC5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(C(CC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)=NO)ccc1=O
InChIInChI=1S/C22H20F2N2O4S/c1-26-13-15(5-8-22(26)27)21(25-28)12-20(16-9-17(23)11-18(24)10-16)14-3-6-19(7-4-14)31(2,29)30/h3-11,13,20,28H,12H2,1-2H3
InChIKeyCDAFZMNDZUVQPH-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.47
Rot. Bonds6

About 5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 76671414) has the molecular formula C22H20F2N2O4S and a molecular weight of 446.48 g/mol. Its IUPAC name is 5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
PubChem CID76671414
Molecular FormulaC22H20F2N2O4S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(C(CC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)=NO)ccc1=O
InChIInChI=1S/C22H20F2N2O4S/c1-26-13-15(5-8-22(26)27)21(25-28)12-20(16-9-17(23)11-18(24)10-16)14-3-6-19(7-4-14)31(2,29)30/h3-11,13,20,28H,12H2,1-2H3
InChIKeyCDAFZMNDZUVQPH-UHFFFAOYSA-N
XLogP3.47
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.47
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-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 76671414) is 5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is Cn1cc(C(CC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)=NO)ccc1=O.
What is the InChIKey of 5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is CDAFZMNDZUVQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4S/c1-26-13-15(5-8-22(26)27)21(25-28)12-20(16-9-17(23)11-18(24)10-16)14-3-6-19(7-4-14)31(2,29)30/h3-11,13,20,28H,12H2,1-2H3.
What are the key properties of 5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 446.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-[2-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 76671414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).