1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide

C17H22N2O4S — CID 108977960

IUPAC1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
SMILESCCN(C(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1)c1ccccc1
InChIInChI=1S/C17H22N2O4S/c1-2-19(14-6-4-3-5-7-14)16(21)17(9-10-17)15(20)18-13-8-11-24(22,23)12-13/h3-7,13H,2,8-12H2,1H3,(H,18,20)
InChIKeyYLWIRMCFMAPRAP-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.12
Rot. Bonds5

About 1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide

1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 108977960) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
PubChem CID108977960
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
SMILESCCN(C(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1)c1ccccc1
InChIInChI=1S/C17H22N2O4S/c1-2-19(14-6-4-3-5-7-14)16(21)17(9-10-17)15(20)18-13-8-11-24(22,23)12-13/h3-7,13H,2,8-12H2,1H3,(H,18,20)
InChIKeyYLWIRMCFMAPRAP-UHFFFAOYSA-N
XLogP1.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-cyclopentyl-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108971848
1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095028
3-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-5-N-phenylpyridine-3,5-dicarboxamide
CID 109106512
1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974923
1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976171
6-[(1,1-dioxothiolan-3-yl)amino]-N-ethyl-N-phenylpyridazine-3-carboxamide
CID 109122781
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-methyl-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 108978590
1-N'-butan-2-yl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108971407
1-N'-ethyl-1-N'-phenyl-1-N-(3-phenylpropyl)cyclopropane-1,1-dicarboxamide
CID 108979188
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-[(1,1-dioxothiolan-3-yl)amino]-N-ethyl-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109331325
1-N'-ethyl-1-N'-phenyl-1-N-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981840

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide (CID 108977960) is 1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide is CCN(C(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1)c1ccccc1.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide?
The InChIKey is YLWIRMCFMAPRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-2-19(14-6-4-3-5-7-14)16(21)17(9-10-17)15(20)18-13-8-11-24(22,23)12-13/h3-7,13H,2,8-12H2,1H3,(H,18,20).
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide?
1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide has a molecular weight of 350.44 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108977960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).