2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C16H22Cl2N2O3S — CID 109003507

IUPAC2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CNCCc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22Cl2N2O3S/c1-2-20(14-6-8-24(22,23)11-14)16(21)10-19-7-5-12-3-4-13(17)9-15(12)18/h3-4,9,14,19H,2,5-8,10-11H2,1H3
InChIKeyBWHGEYXSRMZPAD-UHFFFAOYSA-N
MW393.34 g/mol
LogP2.16
Rot. Bonds7

About 2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 109003507) has the molecular formula C16H22Cl2N2O3S and a molecular weight of 393.34 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID109003507
Molecular FormulaC16H22Cl2N2O3S
Molecular Weight393.34 g/mol
Exact Mass392.07
IUPAC Name2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CNCCc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22Cl2N2O3S/c1-2-20(14-6-8-24(22,23)11-14)16(21)10-19-7-5-12-3-4-13(17)9-15(12)18/h3-4,9,14,19H,2,5-8,10-11H2,1H3
InChIKeyBWHGEYXSRMZPAD-UHFFFAOYSA-N
XLogP2.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(4-methoxyphenyl)ethylamino]acetamide
CID 109001150
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(3-methoxyphenyl)ethylamino]acetamide
CID 109000857
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pentylamino)acetamide
CID 109003500
3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108900318
N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949775
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
2-(2-chloro-6-fluoroanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 99838006
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604182
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 6600431
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 109003507) is 2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CNCCc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is BWHGEYXSRMZPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O3S/c1-2-20(14-6-8-24(22,23)11-14)16(21)10-19-7-5-12-3-4-13(17)9-15(12)18/h3-4,9,14,19H,2,5-8,10-11H2,1H3.
What are the key properties of 2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 393.34 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 109003507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).