4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide

C14H10ClF3N2O4S — CID 56644572

IUPAC4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(F)c(COc2cnc(F)c(Cl)c2)cc1F
InChIInChI=1S/C14H10ClF3N2O4S/c1-25(22,23)20-14(21)9-4-11(16)7(2-12(9)17)6-24-8-3-10(15)13(18)19-5-8/h2-5H,6H2,1H3,(H,20,21)
InChIKeyNBZGGVHOGNNJFS-UHFFFAOYSA-N
MW394.76 g/mol
LogP2.42
Rot. Bonds5

About 4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide

4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide (PubChem CID 56644572) has the molecular formula C14H10ClF3N2O4S and a molecular weight of 394.76 g/mol. Its IUPAC name is 4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide
PubChem CID56644572
Molecular FormulaC14H10ClF3N2O4S
Molecular Weight394.76 g/mol
Exact Mass394.00
IUPAC Name4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(F)c(COc2cnc(F)c(Cl)c2)cc1F
InChIInChI=1S/C14H10ClF3N2O4S/c1-25(22,23)20-14(21)9-4-11(16)7(2-12(9)17)6-24-8-3-10(15)13(18)19-5-8/h2-5H,6H2,1H3,(H,20,21)
InChIKeyNBZGGVHOGNNJFS-UHFFFAOYSA-N
XLogP2.42
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dichlorophenoxy)methyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 66667669
5-chloro-4-[[5-chloro-6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]oxy]-2-fluoro-N-methylsulfonylbenzamide
CID 58042409
4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide
CID 71616023
2,5-difluoro-4-[(6-methoxy-3-pyridinyl)oxy]-N-methylsulfonylbenzamide
CID 66666992
4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422604
4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422581
5-chloro-2-fluoro-N-methylsulfonyl-4-(oxan-4-ylmethoxy)benzamide
CID 171343351
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327
4-bromo-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
CID 123340328
4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
CID 86702839
4-(2,3-dichlorophenoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 66667432
4-(3-chlorophenoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 66767003

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide (CID 56644572) is 4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(F)c(COc2cnc(F)c(Cl)c2)cc1F.
What is the InChIKey of 4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide?
The InChIKey is NBZGGVHOGNNJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O4S/c1-25(22,23)20-14(21)9-4-11(16)7(2-12(9)17)6-24-8-3-10(15)13(18)19-5-8/h2-5H,6H2,1H3,(H,20,21).
What are the key properties of 4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide?
4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide has a molecular weight of 394.76 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-6-fluoro-3-pyridinyl)oxymethyl]-2,5-difluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 56644572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).