N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide

C15H11F3N2O3S — CID 71418915

IUPACN-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccccc1Sc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N2O3S/c1-9(21)19-11-4-2-3-5-13(11)24-14-8-10(15(16,17)18)6-7-12(14)20(22)23/h2-8H,1H3,(H,19,21)
InChIKeyWBHGKCYJFGXIRU-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.72
Rot. Bonds4

About N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide

N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide (PubChem CID 71418915) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide
PubChem CID71418915
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC NameN-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccccc1Sc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11F3N2O3S/c1-9(21)19-11-4-2-3-5-13(11)24-14-8-10(15(16,17)18)6-7-12(14)20(22)23/h2-8H,1H3,(H,19,21)
InChIKeyWBHGKCYJFGXIRU-UHFFFAOYSA-N
XLogP4.72
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide (CID 71418915) is N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccccc1Sc1cc(C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide?
The InChIKey is WBHGKCYJFGXIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c1-9(21)19-11-4-2-3-5-13(11)24-14-8-10(15(16,17)18)6-7-12(14)20(22)23/h2-8H,1H3,(H,19,21).
What are the key properties of N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide?
N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide has a molecular weight of 356.33 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-nitro-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 71418915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).