2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone

C23H28N2O7S — CID 4685194

IUPAC2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone
SMILESCOc1cc(CC(=O)N2CCCN2C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O7S/c1-30-19-12-17(13-20(31-2)23(19)32-3)15-22(27)25-11-5-10-24(25)21(26)14-16-6-8-18(9-7-16)33(4,28)29/h6-9,12-13H,5,10-11,14-15H2,1-4H3
InChIKeyYWWNSACGMWPSOE-UHFFFAOYSA-N
MW476.55 g/mol
LogP1.88
Rot. Bonds8

About 2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone

2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone (PubChem CID 4685194) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone
PubChem CID4685194
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone
SMILESCOc1cc(CC(=O)N2CCCN2C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C23H28N2O7S/c1-30-19-12-17(13-20(31-2)23(19)32-3)15-22(27)25-11-5-10-24(25)21(26)14-16-6-8-18(9-7-16)33(4,28)29/h6-9,12-13H,5,10-11,14-15H2,1-4H3
InChIKeyYWWNSACGMWPSOE-UHFFFAOYSA-N
XLogP1.88
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone with MolForge

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Related Compounds

prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate
CID 3709333
1-(4-methyl-1,4-diazepan-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 78769321
N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
CID 3853711
1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 3783265
2-(1,3-benzodioxol-5-yl)-1-[2-(3,4,5-trimethoxybenzoyl)pyrazolidin-1-yl]ethanone
CID 3872305
N-[3-[2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbonyl]phenyl]acetamide
CID 3869493
1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 3845276
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8779416
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376716
2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide
CID 74224103
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 38083980

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone (CID 4685194) is 2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone is COc1cc(CC(=O)N2CCCN2C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone?
The InChIKey is YWWNSACGMWPSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-30-19-12-17(13-20(31-2)23(19)32-3)15-22(27)25-11-5-10-24(25)21(26)14-16-6-8-18(9-7-16)33(4,28)29/h6-9,12-13H,5,10-11,14-15H2,1-4H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone?
2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone has a molecular weight of 476.55 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone is sourced from PubChem (CID 4685194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).