N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide

C21H19F3N2O3S — CID 118030288

IUPACN-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Cc2ccc(F)cc2F)c(-c2cc(F)c(=O)n(C)c2)c1
InChIInChI=1S/C21H19F3N2O3S/c1-3-30(28,29)25-17-7-5-13(8-14-4-6-16(22)10-19(14)23)18(11-17)15-9-20(24)21(27)26(2)12-15/h4-7,9-12,25H,3,8H2,1-2H3
InChIKeySPXCHNWWRRERFU-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.82
Rot. Bonds6

About N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide

N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide (PubChem CID 118030288) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide
PubChem CID118030288
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC NameN-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Cc2ccc(F)cc2F)c(-c2cc(F)c(=O)n(C)c2)c1
InChIInChI=1S/C21H19F3N2O3S/c1-3-30(28,29)25-17-7-5-13(8-14-4-6-16(22)10-19(14)23)18(11-17)15-9-20(24)21(27)26(2)12-15/h4-7,9-12,25H,3,8H2,1-2H3
InChIKeySPXCHNWWRRERFU-UHFFFAOYSA-N
XLogP3.82
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide (CID 118030288) is N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Cc2ccc(F)cc2F)c(-c2cc(F)c(=O)n(C)c2)c1.
What is the InChIKey of N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide?
The InChIKey is SPXCHNWWRRERFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-3-30(28,29)25-17-7-5-13(8-14-4-6-16(22)10-19(14)23)18(11-17)15-9-20(24)21(27)26(2)12-15/h4-7,9-12,25H,3,8H2,1-2H3.
What are the key properties of N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide?
N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide has a molecular weight of 436.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-difluorophenyl)methyl]-3-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 118030288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).