1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one

C21H25N3O3S — CID 22695534

IUPAC1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-17-4-2-5-19(16-17)22-12-14-23(15-13-22)28(26,27)20-9-7-18(8-10-20)24-11-3-6-21(24)25/h2,4-5,7-10,16H,3,6,11-15H2,1H3
InChIKeyCLYSLXIFBYVLJK-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one

1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one (PubChem CID 22695534) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
PubChem CID22695534
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-17-4-2-5-19(16-17)22-12-14-23(15-13-22)28(26,27)20-9-7-18(8-10-20)24-11-3-6-21(24)25/h2,4-5,7-10,16H,3,6,11-15H2,1H3
InChIKeyCLYSLXIFBYVLJK-UHFFFAOYSA-N
XLogP2.63
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 46557463
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
1-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydroquinolin-2-one
CID 110383201
methyl 4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 110818526
3-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635918
1-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 110705779
1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 171998032
1-(2-chloro-4-methylphenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 32680669
1-(2,3-dichlorophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 27305897
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 112823078
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 16803367
1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one
CID 110727957

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one (CID 22695534) is 1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one is Cc1cccc(N2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1.
What is the InChIKey of 1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The InChIKey is CLYSLXIFBYVLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-17-4-2-5-19(16-17)22-12-14-23(15-13-22)28(26,27)20-9-7-18(8-10-20)24-11-3-6-21(24)25/h2,4-5,7-10,16H,3,6,11-15H2,1H3.
What are the key properties of 1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one has a molecular weight of 399.52 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 22695534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).