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

C17H14F3N3O4S — CID 1321687

IUPACN-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H14F3N3O4S/c1-10(24)21-12-3-5-13(6-4-12)22-16(25)9-28-15-7-2-11(17(18,19)20)8-14(15)23(26)27/h2-8H,9H2,1H3,(H,21,24)(H,22,25)
InChIKeyMETGKOYITXSUPP-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.30
Rot. Bonds6

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

N-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 1321687) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID1321687
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC NameN-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H14F3N3O4S/c1-10(24)21-12-3-5-13(6-4-12)22-16(25)9-28-15-7-2-11(17(18,19)20)8-14(15)23(26)27/h2-8H,9H2,1H3,(H,21,24)(H,22,25)
InChIKeyMETGKOYITXSUPP-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'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 1321687) is N-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is CC(=O)Nc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is METGKOYITXSUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c1-10(24)21-12-3-5-13(6-4-12)22-16(25)9-28-15-7-2-11(17(18,19)20)8-14(15)23(26)27/h2-8H,9H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-(4-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-(4-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 1321687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).