1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone

C22H26N2O7S — CID 3540499

IUPAC1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN2C(=O)c2ccccc2S(C)(=O)=O)c(OC)c1OC
InChIInChI=1S/C22H26N2O7S/c1-29-17-11-10-15(20(30-2)21(17)31-3)14-19(25)23-12-7-13-24(23)22(26)16-8-5-6-9-18(16)32(4,27)28/h5-6,8-11H,7,12-14H2,1-4H3
InChIKeyWDKMIXOCNYHCIE-UHFFFAOYSA-N
MW462.52 g/mol
LogP1.95
Rot. Bonds7

About 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone

1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone (PubChem CID 3540499) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
PubChem CID3540499
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN2C(=O)c2ccccc2S(C)(=O)=O)c(OC)c1OC
InChIInChI=1S/C22H26N2O7S/c1-29-17-11-10-15(20(30-2)21(17)31-3)14-19(25)23-12-7-13-24(23)22(26)16-8-5-6-9-18(16)32(4,27)28/h5-6,8-11H,7,12-14H2,1-4H3
InChIKeyWDKMIXOCNYHCIE-UHFFFAOYSA-N
XLogP1.95
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone (CID 3540499) is 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCN2C(=O)c2ccccc2S(C)(=O)=O)c(OC)c1OC.
What is the InChIKey of 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone?
The InChIKey is WDKMIXOCNYHCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-29-17-11-10-15(20(30-2)21(17)31-3)14-19(25)23-12-7-13-24(23)22(26)16-8-5-6-9-18(16)32(4,27)28/h5-6,8-11H,7,12-14H2,1-4H3.
What are the key properties of 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone?
1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone has a molecular weight of 462.52 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone is sourced from PubChem (CID 3540499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).