N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide

C21H24N2O5S2 — CID 108515179

IUPACN'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide
SMILESCOCCN(C(=O)C(=O)Nc1ccccc1Sc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N2O5S2/c1-28-13-12-23(16-11-14-30(26,27)15-16)21(25)20(24)22-18-9-5-6-10-19(18)29-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,22,24)
InChIKeyYQAIPIJSUDJPKT-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.44
Rot. Bonds7

About N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide

N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide (PubChem CID 108515179) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide
PubChem CID108515179
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide
SMILESCOCCN(C(=O)C(=O)Nc1ccccc1Sc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N2O5S2/c1-28-13-12-23(16-11-14-30(26,27)15-16)21(25)20(24)22-18-9-5-6-10-19(18)29-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,22,24)
InChIKeyYQAIPIJSUDJPKT-UHFFFAOYSA-N
XLogP2.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108508056
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylethyl)oxamide
CID 108505849
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-5-methylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522701
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)oxamide
CID 108515572
N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527257
N'-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522298
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108516105
N-butan-2-yl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108505466

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide (CID 108515179) is N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide is COCCN(C(=O)C(=O)Nc1ccccc1Sc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide?
The InChIKey is YQAIPIJSUDJPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-28-13-12-23(16-11-14-30(26,27)15-16)21(25)20(24)22-18-9-5-6-10-19(18)29-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,22,24).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide?
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide has a molecular weight of 448.57 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide is sourced from PubChem (CID 108515179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).