2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide

C15H11F3N2O3S — CID 564515

IUPAC2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)10-6-7-13(12(8-10)20(22)23)24-9-14(21)19-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,21)
InChIKeyOHZBTUSRWKVLNG-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.34
Rot. Bonds5

About 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide (PubChem CID 564515) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide
PubChem CID564515
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)10-6-7-13(12(8-10)20(22)23)24-9-14(21)19-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,21)
InChIKeyOHZBTUSRWKVLNG-UHFFFAOYSA-N
XLogP4.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
CID 345425
2-[(3-methylphenyl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 4105950
N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 1342005
N-[3-(acetylamino)phenyl]-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 1320228
N-[4-(acetylamino)phenyl]-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 1321687
4-[2-(4-Methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573090
6-(Trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one
CID 2737092
Acetamide, N-((1-((4-methylphenyl)thio)-2-nitroethyl)phenyl)-
CID 30146
2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-phenylacetamide
CID 2884346
N-(4-fluorophenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 3147893
(2S)-2-Methyl-6-(trifluoromethyl)-2H-1,4-benzothiazin-3(4H)-one
CID 2727803
N,N-diethyl-2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide
CID 798048

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide (CID 564515) is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide?
The InChIKey is OHZBTUSRWKVLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c16-15(17,18)10-6-7-13(12(8-10)20(22)23)24-9-14(21)19-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,21).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide?
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide has a molecular weight of 356.33 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 564515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).