N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C17H14F3N3O4S — CID 1320228

IUPACN-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N3O4S/c1-10(24)21-12-3-2-4-13(8-12)22-16(25)9-28-15-6-5-11(17(18,19)20)7-14(15)23(26)27/h2-8H,9H2,1H3,(H,21,24)(H,22,25)
InChIKeyFJDOFMDFSCCNQA-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.30
Rot. Bonds6

About N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 1320228) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID1320228
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC NameN-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N3O4S/c1-10(24)21-12-3-2-4-13(8-12)22-16(25)9-28-15-6-5-11(17(18,19)20)7-14(15)23(26)27/h2-8H,9H2,1H3,(H,21,24)(H,22,25)
InChIKeyFJDOFMDFSCCNQA-UHFFFAOYSA-N
XLogP4.30
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.30
H-Bond Donors ≤ 52
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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Related Compounds

N-naphthalen-2-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 1342005
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
N-[3-[(4-methylphenyl)sulfonylmethyl]-2,4-dinitrophenyl]acetamide
CID 4051043
2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-N-phenylacetamide
CID 564515
3-(4-methylbenzenesulfonyl)-N-(3-nitrophenyl)propanamide
CID 3425068
Acetamide, N-((1-((4-methylphenyl)thio)-2-nitroethyl)phenyl)-
CID 30146
2-(benzylthio)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 890917
4-[2-(4-Fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573092
2-(2,4-dinitrophenylthio)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4469338
2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 155512595
2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 155528184

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 1320228) is N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is CC(=O)Nc1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is FJDOFMDFSCCNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c1-10(24)21-12-3-2-4-13(8-12)22-16(25)9-28-15-6-5-11(17(18,19)20)7-14(15)23(26)27/h2-8H,9H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 413.38 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 1320228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).