2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide

C17H22N2O4S — CID 109134992

IUPAC2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide
SMILESCN(C(=O)C1CC1C(=O)NCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O4S/c1-19(13-7-8-24(22,23)11-13)17(21)15-9-14(15)16(20)18-10-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H,18,20)
InChIKeyGRIYMUVBHFECSC-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.58
Rot. Bonds5

About 2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide

2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide (PubChem CID 109134992) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide
PubChem CID109134992
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide
SMILESCN(C(=O)C1CC1C(=O)NCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O4S/c1-19(13-7-8-24(22,23)11-13)17(21)15-9-14(15)16(20)18-10-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H,18,20)
InChIKeyGRIYMUVBHFECSC-UHFFFAOYSA-N
XLogP0.58
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 ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide with MolForge

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Related Compounds

1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-2-N-(2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109138291
3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24679487
1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide
CID 109138824
2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109255397
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109147772
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135309
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide?
The IUPAC name of 2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide (CID 109134992) is 2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide.
What is the SMILES notation for 2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide?
The canonical SMILES for 2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide is CN(C(=O)C1CC1C(=O)NCc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide?
The InChIKey is GRIYMUVBHFECSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-19(13-7-8-24(22,23)11-13)17(21)15-9-14(15)16(20)18-10-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H,18,20).
What are the key properties of 2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide?
2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide has a molecular weight of 350.44 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 109134992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).