[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate

C21H20ClNO6S — CID 5123376

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESCN(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H20ClNO6S/c1-23(16-10-11-30(27,28)13-16)19(24)12-29-21(26)18-5-3-2-4-17(18)20(25)14-6-8-15(22)9-7-14/h2-9,16H,10-13H2,1H3
InChIKeyKMWVVBOAQDGTHE-UHFFFAOYSA-N
MW449.91 g/mol
LogP2.37
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (PubChem CID 5123376) has the molecular formula C21H20ClNO6S and a molecular weight of 449.91 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
PubChem CID5123376
Molecular FormulaC21H20ClNO6S
Molecular Weight449.91 g/mol
Exact Mass449.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESCN(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H20ClNO6S/c1-23(16-10-11-30(27,28)13-16)19(24)12-29-21(26)18-5-3-2-4-17(18)20(25)14-6-8-15(22)9-7-14/h2-9,16H,10-13H2,1H3
InChIKeyKMWVVBOAQDGTHE-UHFFFAOYSA-N
XLogP2.37
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 2486880
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8650584
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 41144257
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 6601055
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 6599763
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6180229
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 5134968
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 2607590

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (CID 5123376) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate is CN(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The InChIKey is KMWVVBOAQDGTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6S/c1-23(16-10-11-30(27,28)13-16)19(24)12-29-21(26)18-5-3-2-4-17(18)20(25)14-6-8-15(22)9-7-14/h2-9,16H,10-13H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate has a molecular weight of 449.91 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 5123376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).