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

C13H14ClNO5S — CID 11947658

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14ClNO5S/c14-10-3-1-9(2-4-10)13(17)20-7-12(16)15-11-5-6-21(18,19)8-11/h1-4,11H,5-8H2,(H,15,16)
InChIKeyIPSINSGQBLZVPW-UHFFFAOYSA-N
MW331.78 g/mol
LogP0.80
Rot. Bonds4

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate (PubChem CID 11947658) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate
PubChem CID11947658
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14ClNO5S/c14-10-3-1-9(2-4-10)13(17)20-7-12(16)15-11-5-6-21(18,19)8-11/h1-4,11H,5-8H2,(H,15,16)
InChIKeyIPSINSGQBLZVPW-UHFFFAOYSA-N
XLogP0.80
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate (CID 11947658) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is IPSINSGQBLZVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5S/c14-10-3-1-9(2-4-10)13(17)20-7-12(16)15-11-5-6-21(18,19)8-11/h1-4,11H,5-8H2,(H,15,16).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate has a molecular weight of 331.78 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 11947658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).