1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide

C17H22N2O4S — CID 108974923

IUPAC1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESCc1ccccc1CNC(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H22N2O4S/c1-12-4-2-3-5-13(12)10-18-15(20)17(7-8-17)16(21)19-14-6-9-24(22,23)11-14/h2-5,14H,6-11H2,1H3,(H,18,20)(H,19,21)
InChIKeyFVMVFNNLXUENBM-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.69
Rot. Bonds5

About 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide

1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108974923) 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-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
PubChem CID108974923
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESCc1ccccc1CNC(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H22N2O4S/c1-12-4-2-3-5-13(12)10-18-15(20)17(7-8-17)16(21)19-14-6-9-24(22,23)11-14/h2-5,14H,6-11H2,1H3,(H,18,20)(H,19,21)
InChIKeyFVMVFNNLXUENBM-UHFFFAOYSA-N
XLogP0.69
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.69
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

1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976171
1-N,1-N'-bis[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974899
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974924
N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfonylamino]acetamide
CID 110600989
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
1-N-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108977960
1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095028
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-methyl-1-(2-methylphenyl)propan-2-yl]urea
CID 95316137
1-N-[(2-methylphenyl)methyl]-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974975
1-methyl-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 134107417
1-N-[2-(4-chlorophenyl)ethyl]-1-N'-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974930

Frequently Asked Questions

What is the IUPAC name of 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide (CID 108974923) is 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide is Cc1ccccc1CNC(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is FVMVFNNLXUENBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-12-4-2-3-5-13(12)10-18-15(20)17(7-8-17)16(21)19-14-6-9-24(22,23)11-14/h2-5,14H,6-11H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide?
1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 350.44 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 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-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108974923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).