3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide

C11H10Cl2N2O5S — CID 43215623

IUPAC3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10Cl2N2O5S/c12-8-3-6(4-9(10(8)13)15(17)18)11(16)14-7-1-2-21(19,20)5-7/h3-4,7H,1-2,5H2,(H,14,16)
InChIKeyFMTDRGZYKBYQDI-UHFFFAOYSA-N
MW353.18 g/mol
LogP1.82
Rot. Bonds3

About 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide

3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide (PubChem CID 43215623) has the molecular formula C11H10Cl2N2O5S and a molecular weight of 353.18 g/mol. Its IUPAC name is 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide
PubChem CID43215623
Molecular FormulaC11H10Cl2N2O5S
Molecular Weight353.18 g/mol
Exact Mass351.97
IUPAC Name3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10Cl2N2O5S/c12-8-3-6(4-9(10(8)13)15(17)18)11(16)14-7-1-2-21(19,20)5-7/h3-4,7H,1-2,5H2,(H,14,16)
InChIKeyFMTDRGZYKBYQDI-UHFFFAOYSA-N
XLogP1.82
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.82
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

3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 43215624
N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
CID 62235008
3-amino-4,5-dichloro-N-(1,1-dioxothian-3-yl)benzamide
CID 63924264
N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 16824424
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 38833096
3-bromo-5-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110411834
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide
CID 103803501
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
3-chloro-N-cyclopropyl-4-hydrazinyl-5-nitrobenzamide
CID 62236284
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-pentoxybenzamide
CID 18848405

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide (CID 43215623) is 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide is O=C(NC1CCS(=O)(=O)C1)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide?
The InChIKey is FMTDRGZYKBYQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O5S/c12-8-3-6(4-9(10(8)13)15(17)18)11(16)14-7-1-2-21(19,20)5-7/h3-4,7H,1-2,5H2,(H,14,16).
What are the key properties of 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide?
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide has a molecular weight of 353.18 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 43215623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).