N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide

C13H14F3N3O5S2 — CID 7825396

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide
SMILESO=C(CNc1ccc(SC(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H14F3N3O5S2/c14-13(15,16)25-9-1-2-10(11(5-9)19(21)22)17-6-12(20)18-8-3-4-26(23,24)7-8/h1-2,5,8,17H,3-4,6-7H2,(H,18,20)/t8-/m1/s1
InChIKeyMEEIDVFYMQTMAG-MRVPVSSYSA-N
MW413.40 g/mol
LogP1.92
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide (PubChem CID 7825396) has the molecular formula C13H14F3N3O5S2 and a molecular weight of 413.40 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide
PubChem CID7825396
Molecular FormulaC13H14F3N3O5S2
Molecular Weight413.40 g/mol
Exact Mass413.03
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide
SMILESO=C(CNc1ccc(SC(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H14F3N3O5S2/c14-13(15,16)25-9-1-2-10(11(5-9)19(21)22)17-6-12(20)18-8-3-4-26(23,24)7-8/h1-2,5,8,17H,3-4,6-7H2,(H,18,20)/t8-/m1/s1
InChIKeyMEEIDVFYMQTMAG-MRVPVSSYSA-N
XLogP1.92
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
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'}

Analyze N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]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-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide
CID 5041903
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide
CID 51954642
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
CID 7371428
2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 52526163
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide
CID 43400441
N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
CID 62235008
2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 2916085
1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea
CID 3844437
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-methylanilino)acetamide
CID 95141629
4-chloro-2-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 51957227
2-(4-chloro-2,5-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 109001805

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide (CID 7825396) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide is O=C(CNc1ccc(SC(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide?
The InChIKey is MEEIDVFYMQTMAG-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14F3N3O5S2/c14-13(15,16)25-9-1-2-10(11(5-9)19(21)22)17-6-12(20)18-8-3-4-26(23,24)7-8/h1-2,5,8,17H,3-4,6-7H2,(H,18,20)/t8-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide has a molecular weight of 413.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(trifluoromethylsulfanyl)anilino]acetamide is sourced from PubChem (CID 7825396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).