1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H20N2O6S — CID 16551345

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C20H20N2O6S/c1-29(25,26)16-5-2-14(3-6-16)21-20(24)13-10-19(23)22(12-13)15-4-7-17-18(11-15)28-9-8-27-17/h2-7,11,13H,8-10,12H2,1H3,(H,21,24)
InChIKeyDOGQVLQEBFJTEB-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.85
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 16551345) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID16551345
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C20H20N2O6S/c1-29(25,26)16-5-2-14(3-6-16)21-20(24)13-10-19(23)22(12-13)15-4-7-17-18(11-15)28-9-8-27-17/h2-7,11,13H,8-10,12H2,1H3,(H,21,24)
InChIKeyDOGQVLQEBFJTEB-UHFFFAOYSA-N
XLogP1.85
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 16551345) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is CS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DOGQVLQEBFJTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-29(25,26)16-5-2-14(3-6-16)21-20(24)13-10-19(23)22(12-13)15-4-7-17-18(11-15)28-9-8-27-17/h2-7,11,13H,8-10,12H2,1H3,(H,21,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 16551345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).