3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide

C13H16BrNO3S — CID 18573588

IUPAC3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-2-15(12-6-7-19(17,18)9-12)13(16)10-4-3-5-11(14)8-10/h3-5,8,12H,2,6-7,9H2,1H3
InChIKeySBODAHWOCBSOGT-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.10
Rot. Bonds3

About 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide

3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide (PubChem CID 18573588) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
PubChem CID18573588
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-2-15(12-6-7-19(17,18)9-12)13(16)10-4-3-5-11(14)8-10/h3-5,8,12H,2,6-7,9H2,1H3
InChIKeySBODAHWOCBSOGT-UHFFFAOYSA-N
XLogP2.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide 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 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The IUPAC name of 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide (CID 18573588) is 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide.
What is the SMILES notation for 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The canonical SMILES for 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide is CCN(C(=O)c1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The InChIKey is SBODAHWOCBSOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-2-15(12-6-7-19(17,18)9-12)13(16)10-4-3-5-11(14)8-10/h3-5,8,12H,2,6-7,9H2,1H3.
What are the key properties of 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide has a molecular weight of 346.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide is sourced from PubChem (CID 18573588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).