1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone

C19H18N2O6S — CID 3747885

IUPAC1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O6S/c1-28(24,25)17-6-3-2-5-14(17)19(23)21-10-4-9-20(21)18(22)13-7-8-15-16(11-13)27-12-26-15/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyRLDLBPMRSHTWRZ-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.72
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone (PubChem CID 3747885) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
PubChem CID3747885
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O6S/c1-28(24,25)17-6-3-2-5-14(17)19(23)21-10-4-9-20(21)18(22)13-7-8-15-16(11-13)27-12-26-15/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyRLDLBPMRSHTWRZ-UHFFFAOYSA-N
XLogP1.72
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone (CID 3747885) is 1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone is CS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone?
The InChIKey is RLDLBPMRSHTWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-28(24,25)17-6-3-2-5-14(17)19(23)21-10-4-9-20(21)18(22)13-7-8-15-16(11-13)27-12-26-15/h2-3,5-8,11H,4,9-10,12H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone has a molecular weight of 402.43 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone is sourced from PubChem (CID 3747885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).