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

C20H29N3O4S — CID 56533644

IUPAC1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cccc(N2CC(C(=O)N3CCN(CCS(C)(=O)=O)CC3)CC2=O)c1C
InChIInChI=1S/C20H29N3O4S/c1-15-5-4-6-18(16(15)2)23-14-17(13-19(23)24)20(25)22-9-7-21(8-10-22)11-12-28(3,26)27/h4-6,17H,7-14H2,1-3H3
InChIKeyQCFJIKUQDYDVDJ-UHFFFAOYSA-N
MW407.54 g/mol
LogP0.85
Rot. Bonds5

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

1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 56533644) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID56533644
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1cccc(N2CC(C(=O)N3CCN(CCS(C)(=O)=O)CC3)CC2=O)c1C
InChIInChI=1S/C20H29N3O4S/c1-15-5-4-6-18(16(15)2)23-14-17(13-19(23)24)20(25)22-9-7-21(8-10-22)11-12-28(3,26)27/h4-6,17H,7-14H2,1-3H3
InChIKeyQCFJIKUQDYDVDJ-UHFFFAOYSA-N
XLogP0.85
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56544658
(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 46557552
(4S)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 8548976
1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56533694
1-(2,4-difluorophenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56544444
1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119136682
(4R)-4-(4-ethylpiperazine-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9351131
4-(4-ethylpiperazine-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 17080756
1-(2,3-dimethylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 42930463
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 119638157
1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56572578

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 56533644) is 1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one is Cc1cccc(N2CC(C(=O)N3CCN(CCS(C)(=O)=O)CC3)CC2=O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is QCFJIKUQDYDVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-15-5-4-6-18(16(15)2)23-14-17(13-19(23)24)20(25)22-9-7-21(8-10-22)11-12-28(3,26)27/h4-6,17H,7-14H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 407.54 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 56533644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).