N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide

C13H14Cl2N2O4S — CID 108527105

IUPACN-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
SMILESCN(C(=O)C(=O)Nc1c(Cl)cccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H14Cl2N2O4S/c1-17(8-5-6-22(20,21)7-8)13(19)12(18)16-11-9(14)3-2-4-10(11)15/h2-4,8H,5-7H2,1H3,(H,16,18)
InChIKeyICPDJOYENBVZAC-UHFFFAOYSA-N
MW365.24 g/mol
LogP1.58
Rot. Bonds2

About N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide

N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide (PubChem CID 108527105) has the molecular formula C13H14Cl2N2O4S and a molecular weight of 365.24 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
PubChem CID108527105
Molecular FormulaC13H14Cl2N2O4S
Molecular Weight365.24 g/mol
Exact Mass364.01
IUPAC NameN-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
SMILESCN(C(=O)C(=O)Nc1c(Cl)cccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H14Cl2N2O4S/c1-17(8-5-6-22(20,21)7-8)13(19)12(18)16-11-9(14)3-2-4-10(11)15/h2-4,8H,5-7H2,1H3,(H,16,18)
InChIKeyICPDJOYENBVZAC-UHFFFAOYSA-N
XLogP1.58
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 51.58
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

N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108526481
N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108520426
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108527127
N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108985725
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964758
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527056
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978073
N-(2,3-dichlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191468
N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide
CID 108985174
3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108989449

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide (CID 108527105) is N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide is CN(C(=O)C(=O)Nc1c(Cl)cccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The InChIKey is ICPDJOYENBVZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4S/c1-17(8-5-6-22(20,21)7-8)13(19)12(18)16-11-9(14)3-2-4-10(11)15/h2-4,8H,5-7H2,1H3,(H,16,18).
What are the key properties of N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide has a molecular weight of 365.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide is sourced from PubChem (CID 108527105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).