methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate

C18H24N2O6S — CID 113176089

IUPACmethyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
SMILESCCN(C(=O)CN(C(C)=O)c1ccccc1C(=O)OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O6S/c1-4-19(14-9-10-27(24,25)12-14)17(22)11-20(13(2)21)16-8-6-5-7-15(16)18(23)26-3/h5-8,14H,4,9-12H2,1-3H3
InChIKeyWFNFMUTZAAWZBY-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.86
Rot. Bonds6

About methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate

methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate (PubChem CID 113176089) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
PubChem CID113176089
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Namemethyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
SMILESCCN(C(=O)CN(C(C)=O)c1ccccc1C(=O)OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O6S/c1-4-19(14-9-10-27(24,25)12-14)17(22)11-20(13(2)21)16-8-6-5-7-15(16)18(23)26-3/h5-8,14H,4,9-12H2,1-3H3
InChIKeyWFNFMUTZAAWZBY-UHFFFAOYSA-N
XLogP0.86
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

2-(N-acetyl-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 113167317
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
CID 109003544
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 55320011
methyl 2-[acetyl-[2-[benzyl(ethyl)amino]-2-oxoethyl]amino]benzoate
CID 113176071
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113126878
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108950182
2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26011510
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113128927
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41153210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate (CID 113176089) is methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate is CCN(C(=O)CN(C(C)=O)c1ccccc1C(=O)OC)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate?
The InChIKey is WFNFMUTZAAWZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-4-19(14-9-10-27(24,25)12-14)17(22)11-20(13(2)21)16-8-6-5-7-15(16)18(23)26-3/h5-8,14H,4,9-12H2,1-3H3.
What are the key properties of methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate?
methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).