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

C12H13ClN2O5S — CID 2790130

IUPAC4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide
SMILESCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13ClN2O5S/c1-14(9-4-5-21(19,20)7-9)12(16)8-2-3-10(13)11(6-8)15(17)18/h2-3,6,9H,4-5,7H2,1H3
InChIKeyBJFJVGFGKCJELH-UHFFFAOYSA-N
MW332.77 g/mol
LogP1.51
Rot. Bonds3

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

4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide (PubChem CID 2790130) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide
PubChem CID2790130
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide
SMILESCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13ClN2O5S/c1-14(9-4-5-21(19,20)7-9)12(16)8-2-3-10(13)11(6-8)15(17)18/h2-3,6,9H,4-5,7H2,1H3
InChIKeyBJFJVGFGKCJELH-UHFFFAOYSA-N
XLogP1.51
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 51.51
H-Bond Donors ≤ 50
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 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide (CID 2790130) is 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide is CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide?
The InChIKey is BJFJVGFGKCJELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c1-14(9-4-5-21(19,20)7-9)12(16)8-2-3-10(13)11(6-8)15(17)18/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide?
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide has a molecular weight of 332.77 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 2790130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).