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

C18H15F5N2O4S — CID 24644483

IUPACN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H15F5N2O4S/c19-17(20)29-13-4-1-11(2-5-13)7-8-24-16(26)10-30-15-6-3-12(18(21,22)23)9-14(15)25(27)28/h1-6,9,17H,7-8,10H2,(H,24,26)
InChIKeyPZUVPPVNNOOBKB-UHFFFAOYSA-N
MW450.39 g/mol
LogP4.67
Rot. Bonds9

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

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 24644483) has the molecular formula C18H15F5N2O4S and a molecular weight of 450.39 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID24644483
Molecular FormulaC18H15F5N2O4S
Molecular Weight450.39 g/mol
Exact Mass450.07
IUPAC NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H15F5N2O4S/c19-17(20)29-13-4-1-11(2-5-13)7-8-24-16(26)10-30-15-6-3-12(18(21,22)23)9-14(15)25(27)28/h1-6,9,17H,7-8,10H2,(H,24,26)
InChIKeyPZUVPPVNNOOBKB-UHFFFAOYSA-N
XLogP4.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.67
H-Bond Donors ≤ 51
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

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 30474620
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 24644984
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55331234
2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594277
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 7613570
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 40739919
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 35864916
2-(2,4-difluorophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 99152330
4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 16796890
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 24644483) is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is PZUVPPVNNOOBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N2O4S/c19-17(20)29-13-4-1-11(2-5-13)7-8-24-16(26)10-30-15-6-3-12(18(21,22)23)9-14(15)25(27)28/h1-6,9,17H,7-8,10H2,(H,24,26).
What are the key properties of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 450.39 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 24644483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).