[4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate

C25H23NO5S — CID 21204289

IUPAC[4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate
SMILESO=C(OC1CS(=O)(=O)CC1N(Cc1ccccc1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO5S/c27-24(20-12-6-2-7-13-20)26(16-19-10-4-1-5-11-19)22-17-32(29,30)18-23(22)31-25(28)21-14-8-3-9-15-21/h1-15,22-23H,16-18H2
InChIKeyZHNUKCTVBNUSJO-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.35
Rot. Bonds6

About [4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate

[4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate (PubChem CID 21204289) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is [4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate.

Molecular Properties

Compound Name[4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate
PubChem CID21204289
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name[4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate
SMILESO=C(OC1CS(=O)(=O)CC1N(Cc1ccccc1)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO5S/c27-24(20-12-6-2-7-13-20)26(16-19-10-4-1-5-11-19)22-17-32(29,30)18-23(22)31-25(28)21-14-8-3-9-15-21/h1-15,22-23H,16-18H2
InChIKeyZHNUKCTVBNUSJO-UHFFFAOYSA-N
XLogP3.35
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
CID 7123214
N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 100825376
N-benzyl-N-(oxetan-3-yl)benzamide
CID 166264927
[4-(dibenzylamino)cyclohexyl] benzoate
CID 58137959
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol
CID 129367138
N-benzyl-4-phenyl-N-[(1S,2R)-2-phenylcyclopropyl]benzamide
CID 6580975
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
N-benzyl-3-(difluoromethoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 8781850

Frequently Asked Questions

What is the IUPAC name of [4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate?
The IUPAC name of [4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate (CID 21204289) is [4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate.
What is the SMILES notation for [4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate?
The canonical SMILES for [4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate is O=C(OC1CS(=O)(=O)CC1N(Cc1ccccc1)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate?
The InChIKey is ZHNUKCTVBNUSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c27-24(20-12-6-2-7-13-20)26(16-19-10-4-1-5-11-19)22-17-32(29,30)18-23(22)31-25(28)21-14-8-3-9-15-21/h1-15,22-23H,16-18H2.
What are the key properties of [4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate?
[4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate has a molecular weight of 449.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate is sourced from PubChem (CID 21204289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).