[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

C16H20BrNO6S — CID 3272637

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCCN(C(=O)COC(=O)c1cc(OC)ccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20BrNO6S/c1-3-18(11-6-7-25(21,22)10-11)15(19)9-24-16(20)13-8-12(23-2)4-5-14(13)17/h4-5,8,11H,3,6-7,9-10H2,1-2H3
InChIKeyNLVGNGYTVXWLAH-UHFFFAOYSA-N
MW434.31 g/mol
LogP1.65
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 3272637) has the molecular formula C16H20BrNO6S and a molecular weight of 434.31 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID3272637
Molecular FormulaC16H20BrNO6S
Molecular Weight434.31 g/mol
Exact Mass433.02
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCCN(C(=O)COC(=O)c1cc(OC)ccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20BrNO6S/c1-3-18(11-6-7-25(21,22)10-11)15(19)9-24-16(20)13-8-12(23-2)4-5-14(13)17/h4-5,8,11H,3,6-7,9-10H2,1-2H3
InChIKeyNLVGNGYTVXWLAH-UHFFFAOYSA-N
XLogP1.65
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726382
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2637989
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404773
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 16531529
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604182
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509803
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8837631
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487554
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 3272637) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is CCN(C(=O)COC(=O)c1cc(OC)ccc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is NLVGNGYTVXWLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO6S/c1-3-18(11-6-7-25(21,22)10-11)15(19)9-24-16(20)13-8-12(23-2)4-5-14(13)17/h4-5,8,11H,3,6-7,9-10H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 434.31 g/mol, XLogP of 1.65, 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)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 3272637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).