N-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide

C15H11F3N2O5S — CID 541216

IUPACN-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O5S/c1-9(21)19-10-2-5-12(6-3-10)26(24,25)14-7-4-11(20(22)23)8-13(14)15(16,17)18/h2-8H,1H3,(H,19,21)
InChIKeyXRGVIHTYBZKDTP-UHFFFAOYSA-N
MW388.32 g/mol
LogP3.40
Rot. Bonds4

About N-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide

N-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide (PubChem CID 541216) has the molecular formula C15H11F3N2O5S and a molecular weight of 388.32 g/mol. Its IUPAC name is N-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide
PubChem CID541216
Molecular FormulaC15H11F3N2O5S
Molecular Weight388.32 g/mol
Exact Mass388.03
IUPAC NameN-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O5S/c1-9(21)19-10-2-5-12(6-3-10)26(24,25)14-7-4-11(20(22)23)8-13(14)15(16,17)18/h2-8H,1H3,(H,19,21)
InChIKeyXRGVIHTYBZKDTP-UHFFFAOYSA-N
XLogP3.40
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 53.40
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-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide (CID 541216) is N-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide?
The InChIKey is XRGVIHTYBZKDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O5S/c1-9(21)19-10-2-5-12(6-3-10)26(24,25)14-7-4-11(20(22)23)8-13(14)15(16,17)18/h2-8H,1H3,(H,19,21).
What are the key properties of N-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide?
N-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide has a molecular weight of 388.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylphenyl]acetamide is sourced from PubChem (CID 541216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).