N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide

C15H11F3N2O3S — CID 7821087

IUPACN-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)12-8-10(20(22)23)6-7-13(12)19-14(21)9-24-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,21)
InChIKeyNEKAKCGTJTWNQA-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.34
Rot. Bonds5

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

N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide (PubChem CID 7821087) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
PubChem CID7821087
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC NameN-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)12-8-10(20(22)23)6-7-13(12)19-14(21)9-24-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,21)
InChIKeyNEKAKCGTJTWNQA-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'}

Analyze N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromo-4-nitrophenyl)-2-phenylsulfanylacetamide
CID 4173915
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 30007954
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 60519668
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 35975457
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266172
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7395085
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1121359
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3489181
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55324809

Frequently Asked Questions

What is the IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide (CID 7821087) is N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide?
The InChIKey is NEKAKCGTJTWNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c16-15(17,18)12-8-10(20(22)23)6-7-13(12)19-14(21)9-24-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,21).
What are the key properties of N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide?
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide 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 N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 7821087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).