N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

C15H19ClN2O4S — CID 108950152

IUPACN-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)Nc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19ClN2O4S/c1-2-18(13-6-7-23(21,22)10-13)15(20)9-14(19)17-12-5-3-4-11(16)8-12/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,17,19)
InChIKeyXFLRFKQWIBZHHJ-UHFFFAOYSA-N
MW358.85 g/mol
LogP1.70
Rot. Bonds5

About N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (PubChem CID 108950152) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
PubChem CID108950152
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC NameN-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)Nc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19ClN2O4S/c1-2-18(13-6-7-23(21,22)10-13)15(20)9-14(19)17-12-5-3-4-11(16)8-12/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,17,19)
InChIKeyXFLRFKQWIBZHHJ-UHFFFAOYSA-N
XLogP1.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 51.70
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-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950154
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205
N-(3-chlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylsulfonylamino]acetamide
CID 113152413
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108950182
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
N-(3-chlorophenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridazine-3-carboxamide
CID 109123676
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
CID 108949205
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267
2-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78821733
N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949775
3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113127233

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The IUPAC name of N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (CID 108950152) is N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.
What is the SMILES notation for N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The canonical SMILES for N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is CCN(C(=O)CC(=O)Nc1cccc(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The InChIKey is XFLRFKQWIBZHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c1-2-18(13-6-7-23(21,22)10-13)15(20)9-14(19)17-12-5-3-4-11(16)8-12/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,17,19).
What are the key properties of N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide has a molecular weight of 358.85 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is sourced from PubChem (CID 108950152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).