N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide

C21H25NO4S — CID 4551957

IUPACN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H25NO4S/c1-2-17-8-10-20(11-9-17)26-15-21(23)22(14-18-6-4-3-5-7-18)19-12-13-27(24,25)16-19/h3-11,19H,2,12-16H2,1H3
InChIKeyHTLJTAKAIMCJLG-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.84
Rot. Bonds7

About N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide

N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide (PubChem CID 4551957) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
PubChem CID4551957
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H25NO4S/c1-2-17-8-10-20(11-9-17)26-15-21(23)22(14-18-6-4-3-5-7-18)19-12-13-27(24,25)16-19/h3-11,19H,2,12-16H2,1H3
InChIKeyHTLJTAKAIMCJLG-UHFFFAOYSA-N
XLogP2.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide 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 N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide?
The IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide (CID 4551957) is N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide.
What is the SMILES notation for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide?
The canonical SMILES for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide is CCc1ccc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide?
The InChIKey is HTLJTAKAIMCJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-2-17-8-10-20(11-9-17)26-15-21(23)22(14-18-6-4-3-5-7-18)19-12-13-27(24,25)16-19/h3-11,19H,2,12-16H2,1H3.
What are the key properties of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide?
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide has a molecular weight of 387.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide is sourced from PubChem (CID 4551957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).