N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide

C15H9ClF5NO4S — CID 170318837

IUPACN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide
SMILESCOCC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C15H9ClF5NO4S/c1-26-5-12(23)22-27(24,25)11-2-6(8(17)3-7(11)16)13-9(18)4-10(19)14(20)15(13)21/h2-4H,5H2,1H3,(H,22,23)
InChIKeyPXXXSHHLXBEIBI-UHFFFAOYSA-N
MW429.75 g/mol
LogP3.15
Rot. Bonds5

About N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide

N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide (PubChem CID 170318837) has the molecular formula C15H9ClF5NO4S and a molecular weight of 429.75 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide
PubChem CID170318837
Molecular FormulaC15H9ClF5NO4S
Molecular Weight429.75 g/mol
Exact Mass428.99
IUPAC NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide
SMILESCOCC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C15H9ClF5NO4S/c1-26-5-12(23)22-27(24,25)11-2-6(8(17)3-7(11)16)13-9(18)4-10(19)14(20)15(13)21/h2-4H,5H2,1H3,(H,22,23)
InChIKeyPXXXSHHLXBEIBI-UHFFFAOYSA-N
XLogP3.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide?
The IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide (CID 170318837) is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide?
The canonical SMILES for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide is COCC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide?
The InChIKey is PXXXSHHLXBEIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF5NO4S/c1-26-5-12(23)22-27(24,25)11-2-6(8(17)3-7(11)16)13-9(18)4-10(19)14(20)15(13)21/h2-4H,5H2,1H3,(H,22,23).
What are the key properties of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide?
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide has a molecular weight of 429.75 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-2-methoxyacetamide is sourced from PubChem (CID 170318837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).