[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate

C13H15ClN2O5S — CID 3320221

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O5S/c14-8-1-2-10(11(15)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)
InChIKeyWHNMZXGQJQPJJK-UHFFFAOYSA-N
MW346.79 g/mol
LogP0.38
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 3320221) 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-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID3320221
Molecular FormulaC13H15ClN2O5S
Molecular Weight346.79 g/mol
Exact Mass346.04
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClN2O5S/c14-8-1-2-10(11(15)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)
InChIKeyWHNMZXGQJQPJJK-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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 3320221) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is WHNMZXGQJQPJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5S/c14-8-1-2-10(11(15)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-4-chlorobenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-4-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-4-chlorobenzoate is sourced from PubChem (CID 3320221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).