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

C13H16ClNO3S — CID 18573581

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S/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
InChIKeyWZSQUYISZGKUJF-UHFFFAOYSA-N
MW301.79 g/mol
LogP1.99
Rot. Bonds3

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

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide (PubChem CID 18573581) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
PubChem CID18573581
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S/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
InChIKeyWZSQUYISZGKUJF-UHFFFAOYSA-N
XLogP1.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
3-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3708910
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
3-chloro-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35125691
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]benzamide
CID 40643549
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051668
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
CID 61112481
N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108986044

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide (CID 18573581) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide is CCN(C(=O)c1cccc(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The InChIKey is WZSQUYISZGKUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/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-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide has a molecular weight of 301.79 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide is sourced from PubChem (CID 18573581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).