N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide

C13H16ClNO3S — CID 78910767

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC2CS(=O)(=O)CC2Cl)cc1
InChIInChI=1S/C13H16ClNO3S/c1-2-9-3-5-10(6-4-9)13(16)15-12-8-19(17,18)7-11(12)14/h3-6,11-12H,2,7-8H2,1H3,(H,15,16)
InChIKeyHFBYGNLGBRSJMG-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.38
Rot. Bonds3

About N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide (PubChem CID 78910767) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide
PubChem CID78910767
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC2CS(=O)(=O)CC2Cl)cc1
InChIInChI=1S/C13H16ClNO3S/c1-2-9-3-5-10(6-4-9)13(16)15-12-8-19(17,18)7-11(12)14/h3-6,11-12H,2,7-8H2,1H3,(H,15,16)
InChIKeyHFBYGNLGBRSJMG-UHFFFAOYSA-N
XLogP1.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-1,1-dioxothiolan-3-yl)-3-ethylthiophene-2-carboxamide
CID 115338844
N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide
CID 41091374
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 41111404
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 41091120
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
CID 78910672
[2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
CID 11929346
N-(4-chloro-1,1-dioxothiolan-3-yl)-5-fluoropyridine-3-carboxamide
CID 113452887
2,4-dichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]benzamide
CID 7300612
2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
CID 11929333
[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 11930205
4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 124887231
N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78910762

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide (CID 78910767) is N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide is CCc1ccc(C(=O)NC2CS(=O)(=O)CC2Cl)cc1.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide?
The InChIKey is HFBYGNLGBRSJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-2-9-3-5-10(6-4-9)13(16)15-12-8-19(17,18)7-11(12)14/h3-6,11-12H,2,7-8H2,1H3,(H,15,16).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide has a molecular weight of 301.80 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide is sourced from PubChem (CID 78910767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).