N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide

C17H15FN2O5S2 — CID 55477806

IUPACN-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F
InChIInChI=1S/C17H15FN2O5S2/c18-14-3-1-2-4-16(14)26-15-6-5-12(20(22)23)9-13(15)17(21)19-11-7-8-27(24,25)10-11/h1-6,9,11H,7-8,10H2,(H,19,21)
InChIKeyGUONXWDNYAZEAW-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.80
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide

N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide (PubChem CID 55477806) has the molecular formula C17H15FN2O5S2 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
PubChem CID55477806
Molecular FormulaC17H15FN2O5S2
Molecular Weight410.45 g/mol
Exact Mass410.04
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F
InChIInChI=1S/C17H15FN2O5S2/c18-14-3-1-2-4-16(14)26-15-6-5-12(20(22)23)9-13(15)17(21)19-11-7-8-27(24,25)10-11/h1-6,9,11H,7-8,10H2,(H,19,21)
InChIKeyGUONXWDNYAZEAW-UHFFFAOYSA-N
XLogP2.80
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55547193
3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide
CID 35352142
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide
CID 103803501
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55477033
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenyl)sulfanylacetamide
CID 7371428
N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 47012967
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
CID 7462537
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-nitrophenyl)urea
CID 6598448
1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808631
2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzamide
CID 114545572

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide (CID 55477806) is N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide is O=C(NC1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide?
The InChIKey is GUONXWDNYAZEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5S2/c18-14-3-1-2-4-16(14)26-15-6-5-12(20(22)23)9-13(15)17(21)19-11-7-8-27(24,25)10-11/h1-6,9,11H,7-8,10H2,(H,19,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide?
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide has a molecular weight of 410.45 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 55477806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).