N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

C17H23ClN2O4S — CID 108949775

IUPACN-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)NCCc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23ClN2O4S/c1-2-20(15-8-10-25(23,24)12-15)17(22)11-16(21)19-9-7-13-3-5-14(18)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,19,21)
InChIKeyLNCPKHMRGVSZPG-UHFFFAOYSA-N
MW386.90 g/mol
LogP1.42
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (PubChem CID 108949775) has the molecular formula C17H23ClN2O4S and a molecular weight of 386.90 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
PubChem CID108949775
Molecular FormulaC17H23ClN2O4S
Molecular Weight386.90 g/mol
Exact Mass386.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)NCCc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23ClN2O4S/c1-2-20(15-8-10-25(23,24)12-15)17(22)11-16(21)19-9-7-13-3-5-14(18)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,19,21)
InChIKeyLNCPKHMRGVSZPG-UHFFFAOYSA-N
XLogP1.42
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109002924
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945732
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9268417
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108986044
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949884
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(4-methoxyphenyl)ethylamino]acetamide
CID 109001150
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]acetamide
CID 112800421
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (CID 108949775) is N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is CCN(C(=O)CC(=O)NCCc1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The InChIKey is LNCPKHMRGVSZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4S/c1-2-20(15-8-10-25(23,24)12-15)17(22)11-16(21)19-9-7-13-3-5-14(18)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,19,21).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide has a molecular weight of 386.90 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is sourced from PubChem (CID 108949775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).