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

C17H22N2O4S — CID 109135309

IUPAC1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
SMILESCc1cccc(CNC(=O)C2CC2C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H22N2O4S/c1-11-3-2-4-12(7-11)9-18-16(20)14-8-15(14)17(21)19-13-5-6-24(22,23)10-13/h2-4,7,13-15H,5-6,8-10H2,1H3,(H,18,20)(H,19,21)
InChIKeyNBMMXNVCNYXXMC-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.55
Rot. Bonds5

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

1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide (PubChem CID 109135309) 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)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
PubChem CID109135309
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
SMILESCc1cccc(CNC(=O)C2CC2C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H22N2O4S/c1-11-3-2-4-12(7-11)9-18-16(20)14-8-15(14)17(21)19-13-5-6-24(22,23)10-13/h2-4,7,13-15H,5-6,8-10H2,1H3,(H,18,20)(H,19,21)
InChIKeyNBMMXNVCNYXXMC-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide (CID 109135309) is 1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide is Cc1cccc(CNC(=O)C2CC2C(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide?
The InChIKey is NBMMXNVCNYXXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11-3-2-4-12(7-11)9-18-16(20)14-8-15(14)17(21)19-13-5-6-24(22,23)10-13/h2-4,7,13-15H,5-6,8-10H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide?
1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide has a molecular weight of 350.44 g/mol, XLogP of 0.55, 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)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 109135309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).