3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide

C12H13FN2O5S — CID 62681284

IUPAC3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide
SMILESCC1(NC(=O)c2ccc([N+](=O)[O-])c(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H13FN2O5S/c1-12(4-5-21(19,20)7-12)14-11(16)8-2-3-10(15(17)18)9(13)6-8/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyJLXDSVDAZWXQIV-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.04
Rot. Bonds3

About 3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide

3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide (PubChem CID 62681284) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide
PubChem CID62681284
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Name3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide
SMILESCC1(NC(=O)c2ccc([N+](=O)[O-])c(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H13FN2O5S/c1-12(4-5-21(19,20)7-12)14-11(16)8-2-3-10(15(17)18)9(13)6-8/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyJLXDSVDAZWXQIV-UHFFFAOYSA-N
XLogP1.04
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.04
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

4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 51146157
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
N-(1-ethylcyclobutyl)-3-fluoro-4-nitrobenzamide
CID 113248304
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide
CID 30415077
2-chloro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 8571499
1-(2,4-dinitrophenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496109
1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 3754356
1-(2,4-dinitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496110
N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide
CID 79869888
3-fluoro-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79359617
3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
CID 43057320

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide?
The IUPAC name of 3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide (CID 62681284) is 3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide is CC1(NC(=O)c2ccc([N+](=O)[O-])c(F)c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide?
The InChIKey is JLXDSVDAZWXQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c1-12(4-5-21(19,20)7-12)14-11(16)8-2-3-10(15(17)18)9(13)6-8/h2-3,6H,4-5,7H2,1H3,(H,14,16).
What are the key properties of 3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide?
3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide has a molecular weight of 316.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 62681284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).