[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate

C13H15ClN2O5S — CID 4832398

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O5S/c14-8-1-2-11(15)10(5-8)13(18)21-6-12(17)16-9-3-4-22(19,20)7-9/h1-2,5,9H,3-4,6-7,15H2,(H,16,17)
InChIKeyYZQBKHSSBPICQR-UHFFFAOYSA-N
MW346.79 g/mol
LogP0.38
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate (PubChem CID 4832398) has the molecular formula C13H15ClN2O5S and a molecular weight of 346.79 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
PubChem CID4832398
Molecular FormulaC13H15ClN2O5S
Molecular Weight346.79 g/mol
Exact Mass346.04
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O5S/c14-8-1-2-11(15)10(5-8)13(18)21-6-12(17)16-9-3-4-22(19,20)7-9/h1-2,5,9H,3-4,6-7,15H2,(H,16,17)
InChIKeyYZQBKHSSBPICQR-UHFFFAOYSA-N
XLogP0.38
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate 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

[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
CID 2998312
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 3347965
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3562938
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 24686437
[2-(Cyclopropylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2097830
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate
CID 4829052
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 3320221
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 17550088
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 16233256
benzyl (3S)-3-[[4-chloro-2-(methylcarbamoyl)phenyl]sulfamoylmethyl]pyrrolidine-1-carboxylate
CID 177659742
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-fluoroanilino)benzoate
CID 2647060
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471714

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate (CID 4832398) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate is Nc1ccc(Cl)cc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The InChIKey is YZQBKHSSBPICQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5S/c14-8-1-2-11(15)10(5-8)13(18)21-6-12(17)16-9-3-4-22(19,20)7-9/h1-2,5,9H,3-4,6-7,15H2,(H,16,17).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate has a molecular weight of 346.79 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 4832398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).