N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide

C16H21ClN2O4S — CID 108986044

IUPACN-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
SMILESCCN(C(=O)C(=O)NCCc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClN2O4S/c1-2-19(14-7-9-24(22,23)11-14)16(21)15(20)18-8-6-12-4-3-5-13(17)10-12/h3-5,10,14H,2,6-9,11H2,1H3,(H,18,20)
InChIKeyDDJRDBPBCKWTMN-UHFFFAOYSA-N
MW372.87 g/mol
LogP1.03
Rot. Bonds5

About N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide

N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide (PubChem CID 108986044) has the molecular formula C16H21ClN2O4S and a molecular weight of 372.87 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
PubChem CID108986044
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.87 g/mol
Exact Mass372.09
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
SMILESCCN(C(=O)C(=O)NCCc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClN2O4S/c1-2-19(14-7-9-24(22,23)11-14)16(21)15(20)18-8-6-12-4-3-5-13(17)10-12/h3-5,10,14H,2,6-9,11H2,1H3,(H,18,20)
InChIKeyDDJRDBPBCKWTMN-UHFFFAOYSA-N
XLogP1.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
CID 108900776
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylethyl)oxamide
CID 108505849
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-hydroxyethyl)oxamide
CID 108526920
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949775
1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 110706175
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55382251
3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108898708
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108526977
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide (CID 108986044) is N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide is CCN(C(=O)C(=O)NCCc1cccc(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
The InChIKey is DDJRDBPBCKWTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4S/c1-2-19(14-7-9-24(22,23)11-14)16(21)15(20)18-8-6-12-4-3-5-13(17)10-12/h3-5,10,14H,2,6-9,11H2,1H3,(H,18,20).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide has a molecular weight of 372.87 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide is sourced from PubChem (CID 108986044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).