2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide

C16H13F3N2O5S2 — CID 21209912

IUPAC2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCS(=O)c1ccc(S(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N2O5S2/c1-27(25)12-5-6-14(13(8-12)21(23)24)28(26)9-15(22)20-11-4-2-3-10(7-11)16(17,18)19/h2-8H,9H2,1H3,(H,20,22)
InChIKeyLKUWULYMQBUGRD-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.10
Rot. Bonds6

About 2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 21209912) has the molecular formula C16H13F3N2O5S2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID21209912
Molecular FormulaC16H13F3N2O5S2
Molecular Weight434.42 g/mol
Exact Mass434.02
IUPAC Name2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCS(=O)c1ccc(S(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N2O5S2/c1-27(25)12-5-6-14(13(8-12)21(23)24)28(26)9-15(22)20-11-4-2-3-10(7-11)16(17,18)19/h2-8H,9H2,1H3,(H,20,22)
InChIKeyLKUWULYMQBUGRD-UHFFFAOYSA-N
XLogP3.10
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.10
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'}

Analyze 2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
CID 21206347
2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid
CID 11915942
N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide
CID 21209883
2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 21206312
4-methylsulfinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 51191508
N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
CID 21206371
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(S)-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinyl]acetamide
CID 40807329
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
2-(2-methyl-4-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1406683
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 21209912) is 2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide is CS(=O)c1ccc(S(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LKUWULYMQBUGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O5S2/c1-27(25)12-5-6-14(13(8-12)21(23)24)28(26)9-15(22)20-11-4-2-3-10(7-11)16(17,18)19/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of 2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 434.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 21209912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).