[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate

C17H24N2O6S — CID 24686437

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1NCCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O6S/c1-2-19(13-7-10-26(23,24)12-13)16(21)11-25-17(22)14-5-3-4-6-15(14)18-8-9-20/h3-6,13,18,20H,2,7-12H2,1H3
InChIKeyWOVWQVPRRBPILW-UHFFFAOYSA-N
MW384.45 g/mol
LogP0.28
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 24686437) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
PubChem CID24686437
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1NCCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O6S/c1-2-19(13-7-10-26(23,24)12-13)16(21)11-25-17(22)14-5-3-4-6-15(14)18-8-9-20/h3-6,13,18,20H,2,7-12H2,1H3
InChIKeyWOVWQVPRRBPILW-UHFFFAOYSA-N
XLogP0.28
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (CID 24686437) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is CCN(C(=O)COC(=O)c1ccccc1NCCO)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is WOVWQVPRRBPILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-2-19(13-7-10-26(23,24)12-13)16(21)11-25-17(22)14-5-3-4-6-15(14)18-8-9-20/h3-6,13,18,20H,2,7-12H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 384.45 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 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-hydroxyethylamino)benzoate is sourced from PubChem (CID 24686437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).