2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide

C13H15Cl2NO3S — CID 18573599

IUPAC2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1cc(Cl)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15Cl2NO3S/c1-2-16(10-5-6-20(18,19)8-10)13(17)11-7-9(14)3-4-12(11)15/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyNKGYWGXGHOTUIU-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.64
Rot. Bonds3

About 2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide

2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide (PubChem CID 18573599) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is 2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide.

Molecular Properties

Compound Name2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
PubChem CID18573599
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1cc(Cl)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15Cl2NO3S/c1-2-16(10-5-6-20(18,19)8-10)13(17)11-7-9(14)3-4-12(11)15/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyNKGYWGXGHOTUIU-UHFFFAOYSA-N
XLogP2.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The IUPAC name of 2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide (CID 18573599) is 2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide.
What is the SMILES notation for 2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The canonical SMILES for 2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide is CCN(C(=O)c1cc(Cl)ccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The InChIKey is NKGYWGXGHOTUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-2-16(10-5-6-20(18,19)8-10)13(17)11-7-9(14)3-4-12(11)15/h3-4,7,10H,2,5-6,8H2,1H3.
What are the key properties of 2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide has a molecular weight of 336.24 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide is sourced from PubChem (CID 18573599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).