[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C16H22N2O7S2 — CID 3355155

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O7S2/c1-12-3-5-14(6-4-12)27(23,24)17-9-16(20)25-10-15(19)18(2)13-7-8-26(21,22)11-13/h3-6,13,17H,7-11H2,1-2H3
InChIKeyUWDRMZPFRNVRIO-UHFFFAOYSA-N
MW418.49 g/mol
LogP-0.54
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 3355155) has the molecular formula C16H22N2O7S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID3355155
Molecular FormulaC16H22N2O7S2
Molecular Weight418.49 g/mol
Exact Mass418.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O7S2/c1-12-3-5-14(6-4-12)27(23,24)17-9-16(20)25-10-15(19)18(2)13-7-8-26(21,22)11-13/h3-6,13,17H,7-11H2,1-2H3
InChIKeyUWDRMZPFRNVRIO-UHFFFAOYSA-N
XLogP-0.54
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2427868
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2497263
[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495898
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161527
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 25162241
ethyl 2-[[(8S)-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]acetate
CID 72735034
[2-(Cyclohexylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2645852
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3411875
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4117638
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 16274337
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 40778059
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2999102

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 3355155) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is UWDRMZPFRNVRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7S2/c1-12-3-5-14(6-4-12)27(23,24)17-9-16(20)25-10-15(19)18(2)13-7-8-26(21,22)11-13/h3-6,13,17H,7-11H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 418.49 g/mol, XLogP of -0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 3355155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).