N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide

C14H16Cl2N2O4S — CID 108949278

IUPACN-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
SMILESCN(C(=O)CC(=O)Nc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16Cl2N2O4S/c1-18(10-4-5-23(21,22)8-10)14(20)7-13(19)17-12-3-2-9(15)6-11(12)16/h2-3,6,10H,4-5,7-8H2,1H3,(H,17,19)
InChIKeyBPVSWQOZDYNDQA-UHFFFAOYSA-N
MW379.27 g/mol
LogP1.97
Rot. Bonds4

About N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide

N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide (PubChem CID 108949278) has the molecular formula C14H16Cl2N2O4S and a molecular weight of 379.27 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
PubChem CID108949278
Molecular FormulaC14H16Cl2N2O4S
Molecular Weight379.27 g/mol
Exact Mass378.02
IUPAC NameN-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
SMILESCN(C(=O)CC(=O)Nc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16Cl2N2O4S/c1-18(10-4-5-23(21,22)8-10)14(20)7-13(19)17-12-3-2-9(15)6-11(12)16/h2-3,6,10H,4-5,7-8H2,1H3,(H,17,19)
InChIKeyBPVSWQOZDYNDQA-UHFFFAOYSA-N
XLogP1.97
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 51.97
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

3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108989449
N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9110326
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide
CID 108949220
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949225
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
CID 108949205
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 6600431
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide
CID 108949272
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 6600969
2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110767252

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide?
The IUPAC name of N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide (CID 108949278) is N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide is CN(C(=O)CC(=O)Nc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide?
The InChIKey is BPVSWQOZDYNDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O4S/c1-18(10-4-5-23(21,22)8-10)14(20)7-13(19)17-12-3-2-9(15)6-11(12)16/h2-3,6,10H,4-5,7-8H2,1H3,(H,17,19).
What are the key properties of N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide?
N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide has a molecular weight of 379.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide is sourced from PubChem (CID 108949278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).