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

C14H16BrNO6S — CID 3904205

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H16BrNO6S/c15-10-1-3-12(4-2-10)21-8-14(18)22-7-13(17)16-11-5-6-23(19,20)9-11/h1-4,11H,5-9H2,(H,16,17)
InChIKeyCBDVQMMTUFLDCN-UHFFFAOYSA-N
MW406.25 g/mol
LogP0.67
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate (PubChem CID 3904205) has the molecular formula C14H16BrNO6S and a molecular weight of 406.25 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
PubChem CID3904205
Molecular FormulaC14H16BrNO6S
Molecular Weight406.25 g/mol
Exact Mass404.99
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H16BrNO6S/c15-10-1-3-12(4-2-10)21-8-14(18)22-7-13(17)16-11-5-6-23(19,20)9-11/h1-4,11H,5-9H2,(H,16,17)
InChIKeyCBDVQMMTUFLDCN-UHFFFAOYSA-N
XLogP0.67
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2376778
N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 2850487
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
CID 2935977
2-(4-Bromophenoxy)ethyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 24980697
2-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]acetamide
CID 155521438
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate
CID 3913301
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 4520259
2-(2,4-dibromophenoxy)-N-[(E)-3-methylsulfonylprop-2-enyl]acetamide
CID 135137860
2-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3236331
2-(2,4-dibromophenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 18777474
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 2998069
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 3537904

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate (CID 3904205) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate is O=C(COC(=O)COc1ccc(Br)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
The InChIKey is CBDVQMMTUFLDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO6S/c15-10-1-3-12(4-2-10)21-8-14(18)22-7-13(17)16-11-5-6-23(19,20)9-11/h1-4,11H,5-9H2,(H,16,17).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate has a molecular weight of 406.25 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 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-(4-bromophenoxy)acetate is sourced from PubChem (CID 3904205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).