[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate

C21H23NO5S — CID 24687516

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H23NO5S/c1-22(18-11-12-28(25,26)15-18)20(23)14-27-21(24)19-10-6-5-9-17(19)13-16-7-3-2-4-8-16/h2-10,18H,11-15H2,1H3
InChIKeyNQKGIUGNANZJQN-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.08
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate (PubChem CID 24687516) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate
PubChem CID24687516
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H23NO5S/c1-22(18-11-12-28(25,26)15-18)20(23)14-27-21(24)19-10-6-5-9-17(19)13-16-7-3-2-4-8-16/h2-10,18H,11-15H2,1H3
InChIKeyNQKGIUGNANZJQN-UHFFFAOYSA-N
XLogP2.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate 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)-methylamino]-2-oxoethyl] 2-benzylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate (CID 24687516) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate is CN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is NQKGIUGNANZJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-22(18-11-12-28(25,26)15-18)20(23)14-27-21(24)19-10-6-5-9-17(19)13-16-7-3-2-4-8-16/h2-10,18H,11-15H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 401.48 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-benzylbenzoate is sourced from PubChem (CID 24687516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).