N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide

C17H24N2O4S — CID 108964648

IUPACN-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
SMILESCCc1ccccc1NC(=O)C(C)(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c1-4-12-7-5-6-8-14(12)19-16(21)17(2,3)15(20)18-13-9-10-24(22,23)11-13/h5-8,13H,4,9-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyHGRGIBQMCJABPH-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.52
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide

N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide (PubChem CID 108964648) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
PubChem CID108964648
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
SMILESCCc1ccccc1NC(=O)C(C)(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c1-4-12-7-5-6-8-14(12)19-16(21)17(2,3)15(20)18-13-9-10-24(22,23)11-13/h5-8,13H,4,9-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyHGRGIBQMCJABPH-UHFFFAOYSA-N
XLogP1.52
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-N-(1,1-dioxothiolan-3-yl)-1-N-(2-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109138204
N,N'-bis(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108968190
N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964259
N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide
CID 108964666
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980
N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108964695
N-(4-acetamidophenyl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108968225
N-(1,1-dioxothiolan-3-yl)-2-(2-ethylanilino)pyridine-4-carboxamide
CID 109173265
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109372466
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide (CID 108964648) is N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide is CCc1ccccc1NC(=O)C(C)(C)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide?
The InChIKey is HGRGIBQMCJABPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-4-12-7-5-6-8-14(12)19-16(21)17(2,3)15(20)18-13-9-10-24(22,23)11-13/h5-8,13H,4,9-11H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide?
N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide has a molecular weight of 352.46 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 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-ethylphenyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 108964648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).