N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide

C15H9F5N2O5S — CID 2798298

IUPACN-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide
SMILESO=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(F)cc1F
InChIInChI=1S/C15H9F5N2O5S/c16-9-2-3-11(10(17)6-9)21-14(23)7-28(26,27)13-4-1-8(15(18,19)20)5-12(13)22(24)25/h1-6H,7H2,(H,21,23)
InChIKeyCZURKGZQYUMJSD-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.30
Rot. Bonds5

About N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide

N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide (PubChem CID 2798298) has the molecular formula C15H9F5N2O5S and a molecular weight of 424.30 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide
PubChem CID2798298
Molecular FormulaC15H9F5N2O5S
Molecular Weight424.30 g/mol
Exact Mass424.02
IUPAC NameN-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide
SMILESO=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(F)cc1F
InChIInChI=1S/C15H9F5N2O5S/c16-9-2-3-11(10(17)6-9)21-14(23)7-28(26,27)13-4-1-8(15(18,19)20)5-12(13)22(24)25/h1-6H,7H2,(H,21,23)
InChIKeyCZURKGZQYUMJSD-UHFFFAOYSA-N
XLogP3.30
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide (CID 2798298) is N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide is O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide?
The InChIKey is CZURKGZQYUMJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N2O5S/c16-9-2-3-11(10(17)6-9)21-14(23)7-28(26,27)13-4-1-8(15(18,19)20)5-12(13)22(24)25/h1-6H,7H2,(H,21,23).
What are the key properties of N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide?
N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide has a molecular weight of 424.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide is sourced from PubChem (CID 2798298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).