1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one

C20H29N3O5S — CID 56533694

IUPAC1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(C)cc1N1CC(C(=O)N2CCN(CCS(C)(=O)=O)CC2)CC1=O
InChIInChI=1S/C20H29N3O5S/c1-15-4-5-18(28-2)17(12-15)23-14-16(13-19(23)24)20(25)22-8-6-21(7-9-22)10-11-29(3,26)27/h4-5,12,16H,6-11,13-14H2,1-3H3
InChIKeyCMLNVHCWQYXVGM-UHFFFAOYSA-N
MW423.54 g/mol
LogP0.55
Rot. Bonds6

About 1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 56533694) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID56533694
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(C)cc1N1CC(C(=O)N2CCN(CCS(C)(=O)=O)CC2)CC1=O
InChIInChI=1S/C20H29N3O5S/c1-15-4-5-18(28-2)17(12-15)23-14-16(13-19(23)24)20(25)22-8-6-21(7-9-22)10-11-29(3,26)27/h4-5,12,16H,6-11,13-14H2,1-3H3
InChIKeyCMLNVHCWQYXVGM-UHFFFAOYSA-N
XLogP0.55
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56572578
(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662
1-(2-methoxy-5-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119401734
2-[4-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55438771
1-(2,3-dimethylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56533644
1-(2-methoxy-5-methylphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561638
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
1-(2-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 112790414
1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55513636
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 17191849
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride
CID 119636918

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 56533694) is 1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one is COc1ccc(C)cc1N1CC(C(=O)N2CCN(CCS(C)(=O)=O)CC2)CC1=O.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is CMLNVHCWQYXVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-15-4-5-18(28-2)17(12-15)23-14-16(13-19(23)24)20(25)22-8-6-21(7-9-22)10-11-29(3,26)27/h4-5,12,16H,6-11,13-14H2,1-3H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 423.54 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 56533694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).