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

C15H10F3N3O5S — CID 26561922

IUPACN-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3N3O5S/c16-15(17,18)9-4-5-13(12(6-9)21(25)26)27-8-14(22)19-10-2-1-3-11(7-10)20(23)24/h1-7H,8H2,(H,19,22)
InChIKeyLPRWYCAOYOONAG-UHFFFAOYSA-N
MW401.32 g/mol
LogP4.25
Rot. Bonds6

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

N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 26561922) has the molecular formula C15H10F3N3O5S and a molecular weight of 401.32 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID26561922
Molecular FormulaC15H10F3N3O5S
Molecular Weight401.32 g/mol
Exact Mass401.03
IUPAC NameN-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3N3O5S/c16-15(17,18)9-4-5-13(12(6-9)21(25)26)27-8-14(22)19-10-2-1-3-11(7-10)20(23)24/h1-7H,8H2,(H,19,22)
InChIKeyLPRWYCAOYOONAG-UHFFFAOYSA-N
XLogP4.25
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55343544
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55856131
2-chloro-4-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]benzamide
CID 55611009
N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide
CID 55799136
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
CID 55611783
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55359526
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 35864916

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 26561922) is N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is LPRWYCAOYOONAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O5S/c16-15(17,18)9-4-5-13(12(6-9)21(25)26)27-8-14(22)19-10-2-1-3-11(7-10)20(23)24/h1-7H,8H2,(H,19,22).
What are the key properties of N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 401.32 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 26561922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).