1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide

C17H22N2O4S — CID 109138202

IUPAC1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
SMILESCc1cccc(C)c1NC(=O)C1CC1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O4S/c1-10-4-3-5-11(2)15(10)19-17(21)14-8-13(14)16(20)18-12-6-7-24(22,23)9-12/h3-5,12-14H,6-9H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyIDUKQFLJTORXJK-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.18
Rot. Bonds4

About 1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide

1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide (PubChem CID 109138202) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
PubChem CID109138202
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
SMILESCc1cccc(C)c1NC(=O)C1CC1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O4S/c1-10-4-3-5-11(2)15(10)19-17(21)14-8-13(14)16(20)18-12-6-7-24(22,23)9-12/h3-5,12-14H,6-9H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyIDUKQFLJTORXJK-UHFFFAOYSA-N
XLogP1.18
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-cyclopropyl-1-N-(2,6-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109130915
1-N-(2,5-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138199
2-N-(1,1-dioxothiolan-3-yl)-1-N-(2-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109138204
1-N-(2,3-dichlorophenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138264
1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135309
N-(2,6-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110857554
2-N-cycloheptyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138181
1-N-(5-chloro-2-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138227
1-N-tert-butyl-2-N-(2,6-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109139597
N-(1,1-dioxothiolan-3-yl)-2-naphthalen-1-ylcyclopropane-1-carboxamide
CID 71932285
1-N-(1,1-dioxothiolan-3-yl)-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide
CID 109138178
2-N-cyclopropyl-1-N-(2,6-diethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109130924

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide?
The IUPAC name of 1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide (CID 109138202) is 1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide?
The canonical SMILES for 1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide is Cc1cccc(C)c1NC(=O)C1CC1C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide?
The InChIKey is IDUKQFLJTORXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-10-4-3-5-11(2)15(10)19-17(21)14-8-13(14)16(20)18-12-6-7-24(22,23)9-12/h3-5,12-14H,6-9H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide?
1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide has a molecular weight of 350.44 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 109138202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).