2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide

C15H10F3N3O6S2 — CID 21206312

IUPAC2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(CS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C15H10F3N3O6S2/c16-15(17,18)28-11-3-1-2-9(6-11)19-14(22)8-29(27)13-5-4-10(20(23)24)7-12(13)21(25)26/h1-7H,8H2,(H,19,22)
InChIKeyAWMBRYBYVASXOL-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.86
Rot. Bonds7

About 2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide

2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide (PubChem CID 21206312) has the molecular formula C15H10F3N3O6S2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
PubChem CID21206312
Molecular FormulaC15H10F3N3O6S2
Molecular Weight449.39 g/mol
Exact Mass449.00
IUPAC Name2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(CS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C15H10F3N3O6S2/c16-15(17,18)28-11-3-1-2-9(6-11)19-14(22)8-29(27)13-5-4-10(20(23)24)7-12(13)21(25)26/h1-7H,8H2,(H,19,22)
InChIKeyAWMBRYBYVASXOL-UHFFFAOYSA-N
XLogP3.86
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21209912
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(S)-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinyl]acetamide
CID 40807329
2-[2-nitro-4-[(S)-trifluoromethylsulfinyl]phenoxy]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 40739649
2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 2916085
N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide
CID 21209883
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone
CID 21209871
methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate
CID 3422014
(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate
CID 5261832
N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 71900011
N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
CID 21206347
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide (CID 21206312) is 2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide is O=C(CS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is AWMBRYBYVASXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O6S2/c16-15(17,18)28-11-3-1-2-9(6-11)19-14(22)8-29(27)13-5-4-10(20(23)24)7-12(13)21(25)26/h1-7H,8H2,(H,19,22).
What are the key properties of 2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 449.39 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 21206312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).