N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide

C15H19FN2O4S — CID 108985174

IUPACN'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide
SMILESCN(C(=O)C(=O)NCCc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19FN2O4S/c1-18(12-7-9-23(21,22)10-12)15(20)14(19)17-8-6-11-4-2-3-5-13(11)16/h2-5,12H,6-10H2,1H3,(H,17,19)
InChIKeyGRGRDNSRCMMTSD-UHFFFAOYSA-N
MW342.39 g/mol
LogP0.13
Rot. Bonds4

About N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide

N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide (PubChem CID 108985174) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide
PubChem CID108985174
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide
SMILESCN(C(=O)C(=O)NCCc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19FN2O4S/c1-18(12-7-9-23(21,22)10-12)15(20)14(19)17-8-6-11-4-2-3-5-13(11)16/h2-5,12H,6-10H2,1H3,(H,17,19)
InChIKeyGRGRDNSRCMMTSD-UHFFFAOYSA-N
XLogP0.13
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.13
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

1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900078
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109308290
N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide
CID 108524192
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 113056066
N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108985725
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108527127
N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527105
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362252
N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide
CID 109369564
N-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 115463785
N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108526481
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371826

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide (CID 108985174) is N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide is CN(C(=O)C(=O)NCCc1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide?
The InChIKey is GRGRDNSRCMMTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c1-18(12-7-9-23(21,22)10-12)15(20)14(19)17-8-6-11-4-2-3-5-13(11)16/h2-5,12H,6-10H2,1H3,(H,17,19).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide?
N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide has a molecular weight of 342.39 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide is sourced from PubChem (CID 108985174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).