5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one

C21H20F2N2O3S — CID 172864047

IUPAC5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2ccccc2S(=O)(=O)CCNc2ccc(F)cc2F)cn(C)c1=O
InChIInChI=1S/C21H20F2N2O3S/c1-14-11-15(13-25(2)21(14)26)17-5-3-4-6-20(17)29(27,28)10-9-24-19-8-7-16(22)12-18(19)23/h3-8,11-13,24H,9-10H2,1-2H3
InChIKeyZSZLGJUIEUCSRV-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.52
Rot. Bonds6

About 5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one

5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one (PubChem CID 172864047) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is 5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one
PubChem CID172864047
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2ccccc2S(=O)(=O)CCNc2ccc(F)cc2F)cn(C)c1=O
InChIInChI=1S/C21H20F2N2O3S/c1-14-11-15(13-25(2)21(14)26)17-5-3-4-6-20(17)29(27,28)10-9-24-19-8-7-16(22)12-18(19)23/h3-8,11-13,24H,9-10H2,1-2H3
InChIKeyZSZLGJUIEUCSRV-UHFFFAOYSA-N
XLogP3.52
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one (CID 172864047) is 5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2ccccc2S(=O)(=O)CCNc2ccc(F)cc2F)cn(C)c1=O.
What is the InChIKey of 5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is ZSZLGJUIEUCSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c1-14-11-15(13-25(2)21(14)26)17-5-3-4-6-20(17)29(27,28)10-9-24-19-8-7-16(22)12-18(19)23/h3-8,11-13,24H,9-10H2,1-2H3.
What are the key properties of 5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one?
5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 418.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2,4-difluoroanilino)ethylsulfonyl]phenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 172864047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).