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

C14H16BrNO6S — CID 18776536

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C14H16BrNO6S/c1-21-12-3-2-9(6-11(12)15)14(18)22-7-13(17)16-10-4-5-23(19,20)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyHZPYZULGCHDUBX-UHFFFAOYSA-N
MW406.25 g/mol
LogP0.92
Rot. Bonds5

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate (PubChem CID 18776536) 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] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
PubChem CID18776536
Molecular FormulaC14H16BrNO6S
Molecular Weight406.25 g/mol
Exact Mass404.99
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C14H16BrNO6S/c1-21-12-3-2-9(6-11(12)15)14(18)22-7-13(17)16-10-4-5-23(19,20)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyHZPYZULGCHDUBX-UHFFFAOYSA-N
XLogP0.92
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501110
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 41306947
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7949213
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712134
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656970
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 15978199
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 3326955
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2999970

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate (CID 18776536) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1Br.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The InChIKey is HZPYZULGCHDUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO6S/c1-21-12-3-2-9(6-11(12)15)14(18)22-7-13(17)16-10-4-5-23(19,20)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate has a molecular weight of 406.25 g/mol, XLogP of 0.92, 5 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] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 18776536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).