N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide

C16H21ClFN3O4S — CID 108527172

IUPACN-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
SMILESCN(C)CCN(C(=O)C(=O)Nc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClFN3O4S/c1-20(2)6-7-21(12-5-8-26(24,25)10-12)16(23)15(22)19-11-3-4-14(18)13(17)9-11/h3-4,9,12H,5-8,10H2,1-2H3,(H,19,22)
InChIKeyDXEONONUCZIRJQ-UHFFFAOYSA-N
MW405.88 g/mol
LogP0.99
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide

N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide (PubChem CID 108527172) has the molecular formula C16H21ClFN3O4S and a molecular weight of 405.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
PubChem CID108527172
Molecular FormulaC16H21ClFN3O4S
Molecular Weight405.88 g/mol
Exact Mass405.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
SMILESCN(C)CCN(C(=O)C(=O)Nc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21ClFN3O4S/c1-20(2)6-7-21(12-5-8-26(24,25)10-12)16(23)15(22)19-11-3-4-14(18)13(17)9-11/h3-4,9,12H,5-8,10H2,1-2H3,(H,19,22)
InChIKeyDXEONONUCZIRJQ-UHFFFAOYSA-N
XLogP0.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
CID 108515684
N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527205
N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108516105
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea
CID 21008687
N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108985725
N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527257
1-butyl-3-(3,4-dichlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 97098518
1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 97098519
N'-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522298
N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108519884
N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527178
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide (CID 108527172) is N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide is CN(C)CCN(C(=O)C(=O)Nc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
The InChIKey is DXEONONUCZIRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O4S/c1-20(2)6-7-21(12-5-8-26(24,25)10-12)16(23)15(22)19-11-3-4-14(18)13(17)9-11/h3-4,9,12H,5-8,10H2,1-2H3,(H,19,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide has a molecular weight of 405.88 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide is sourced from PubChem (CID 108527172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).