1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one

C20H29N3O6S — CID 56572578

IUPAC1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(N2CC(C(=O)N3CCN(CCS(C)(=O)=O)CC3)CC2=O)cc1OC
InChIInChI=1S/C20H29N3O6S/c1-28-17-5-4-16(13-18(17)29-2)23-14-15(12-19(23)24)20(25)22-8-6-21(7-9-22)10-11-30(3,26)27/h4-5,13,15H,6-12,14H2,1-3H3
InChIKeyLXPAXFHMOYPVRM-UHFFFAOYSA-N
MW439.53 g/mol
LogP0.25
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 56572578) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID56572578
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(N2CC(C(=O)N3CCN(CCS(C)(=O)=O)CC3)CC2=O)cc1OC
InChIInChI=1S/C20H29N3O6S/c1-28-17-5-4-16(13-18(17)29-2)23-14-15(12-19(23)24)20(25)22-8-6-21(7-9-22)10-11-30(3,26)27/h4-5,13,15H,6-12,14H2,1-3H3
InChIKeyLXPAXFHMOYPVRM-UHFFFAOYSA-N
XLogP0.25
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56533694
1-(2-ethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56544658
1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56544444
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56533644
(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 125149004
(4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29132030
(3R)-1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149870
1-(4-methoxyphenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42650428
1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55742975
1-(2-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 112790414
N-[1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 46576773

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 56572578) is 1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one is COc1ccc(N2CC(C(=O)N3CCN(CCS(C)(=O)=O)CC3)CC2=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is LXPAXFHMOYPVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-28-17-5-4-16(13-18(17)29-2)23-14-15(12-19(23)24)20(25)22-8-6-21(7-9-22)10-11-30(3,26)27/h4-5,13,15H,6-12,14H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 439.53 g/mol, XLogP of 0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 56572578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).