N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide

C14H6ClF6NO3S — CID 170318821

IUPACN-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C14H6ClF6NO3S/c1-4(23)22-26(24,25)8-2-5(7(16)3-6(8)15)9-10(17)12(19)14(21)13(20)11(9)18/h2-3H,1H3,(H,22,23)
InChIKeyYJBWCXIRMYKUJO-UHFFFAOYSA-N
MW417.71 g/mol
LogP3.67
Rot. Bonds3

About N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide

N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide (PubChem CID 170318821) has the molecular formula C14H6ClF6NO3S and a molecular weight of 417.71 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide
PubChem CID170318821
Molecular FormulaC14H6ClF6NO3S
Molecular Weight417.71 g/mol
Exact Mass416.97
IUPAC NameN-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C14H6ClF6NO3S/c1-4(23)22-26(24,25)8-2-5(7(16)3-6(8)15)9-10(17)12(19)14(21)13(20)11(9)18/h2-3H,1H3,(H,22,23)
InChIKeyYJBWCXIRMYKUJO-UHFFFAOYSA-N
XLogP3.67
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.71
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide?
The IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide (CID 170318821) is N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide?
The canonical SMILES for N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c(F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide?
The InChIKey is YJBWCXIRMYKUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF6NO3S/c1-4(23)22-26(24,25)8-2-5(7(16)3-6(8)15)9-10(17)12(19)14(21)13(20)11(9)18/h2-3H,1H3,(H,22,23).
What are the key properties of N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide?
N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide has a molecular weight of 417.71 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonylacetamide is sourced from PubChem (CID 170318821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).