4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide

C18H20N2O5S — CID 109046549

IUPAC4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide
SMILESCN(C(=O)c1ccc(C(=O)NCc2ccco2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O5S/c1-20(15-8-10-26(23,24)12-15)18(22)14-6-4-13(5-7-14)17(21)19-11-16-3-2-9-25-16/h2-7,9,15H,8,10-12H2,1H3,(H,19,21)
InChIKeyPZLIUIQCSXHOBG-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.47
Rot. Bonds5

About 4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide

4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide (PubChem CID 109046549) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide
PubChem CID109046549
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide
SMILESCN(C(=O)c1ccc(C(=O)NCc2ccco2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O5S/c1-20(15-8-10-26(23,24)12-15)18(22)14-6-4-13(5-7-14)17(21)19-11-16-3-2-9-25-16/h2-7,9,15H,8,10-12H2,1H3,(H,19,21)
InChIKeyPZLIUIQCSXHOBG-UHFFFAOYSA-N
XLogP1.47
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide with MolForge

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109147772
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(furan-2-ylmethyl)-6-methylpyrimidine-4-carboxamide
CID 109326945
N-(1,1-dioxothiolan-3-yl)-N-methylfuran-2-carboxamide
CID 2790131
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea
CID 95134554
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[3-(furan-2-ylmethoxy)propyl]-1-methylurea
CID 94174512
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 7546676
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 55984401
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propylbenzamide
CID 47719707
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-oxopyran-3-carboxamide
CID 110697472

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide (CID 109046549) is 4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide is CN(C(=O)c1ccc(C(=O)NCc2ccco2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide?
The InChIKey is PZLIUIQCSXHOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-20(15-8-10-26(23,24)12-15)18(22)14-6-4-13(5-7-14)17(21)19-11-16-3-2-9-25-16/h2-7,9,15H,8,10-12H2,1H3,(H,19,21).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide?
4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide has a molecular weight of 376.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 109046549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).