[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C22H22N2O5S2 — CID 4261136

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N2O5S2/c1-2-24(17-11-12-31(27,28)15-17)21(25)14-29-22(26)18-8-4-6-10-20(18)30-19-9-5-3-7-16(19)13-23/h3-10,17H,2,11-12,14-15H2,1H3
InChIKeyJIJMZLKDXQFVKV-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.90
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 4261136) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID4261136
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N2O5S2/c1-2-24(17-11-12-31(27,28)15-17)21(25)14-29-22(26)18-8-4-6-10-20(18)30-19-9-5-3-7-16(19)13-23/h3-10,17H,2,11-12,14-15H2,1H3
InChIKeyJIJMZLKDXQFVKV-UHFFFAOYSA-N
XLogP2.90
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate with MolForge

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Related Compounds

[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
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132964
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41153210
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602776
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511507
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326230
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518722

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 4261136) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is CCN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is JIJMZLKDXQFVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-2-24(17-11-12-31(27,28)15-17)21(25)14-29-22(26)18-8-4-6-10-20(18)30-19-9-5-3-7-16(19)13-23/h3-10,17H,2,11-12,14-15H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 458.56 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 4261136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).