4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one

C23H27N3O4S — CID 42946969

IUPAC4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one
SMILESCCc1cccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)c1
InChIInChI=1S/C23H27N3O4S/c1-2-18-7-6-8-20(15-18)26-17-19(16-22(26)27)23(28)24-11-13-25(14-12-24)31(29,30)21-9-4-3-5-10-21/h3-10,15,19H,2,11-14,16-17H2,1H3
InChIKeyJQHQMIYKKSQOJW-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.13
Rot. Bonds5

About 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one

4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one (PubChem CID 42946969) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one
PubChem CID42946969
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one
SMILESCCc1cccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)c1
InChIInChI=1S/C23H27N3O4S/c1-2-18-7-6-8-20(15-18)26-17-19(16-22(26)27)23(28)24-11-13-25(14-12-24)31(29,30)21-9-4-3-5-10-21/h3-10,15,19H,2,11-14,16-17H2,1H3
InChIKeyJQHQMIYKKSQOJW-UHFFFAOYSA-N
XLogP2.13
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 43058046
(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 27509800
(4R)-1-(3-chlorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42582568
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(2,3-dihydro-1H-inden-5-yl)pyrrolidin-2-one
CID 43058669
1-(3-ethylphenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 43053907
1-phenyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 46687087
1-(3-chlorophenyl)-4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 43058688
1-(2-ethylphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42909140
1-benzyl-4-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42997236
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110346217
(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 51937420
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propylpyrrolidin-2-one
CID 110346283

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one (CID 42946969) is 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one is CCc1cccc(N2CC(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)c1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one?
The InChIKey is JQHQMIYKKSQOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-18-7-6-8-20(15-18)26-17-19(16-22(26)27)23(28)24-11-13-25(14-12-24)31(29,30)21-9-4-3-5-10-21/h3-10,15,19H,2,11-14,16-17H2,1H3.
What are the key properties of 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one?
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one has a molecular weight of 441.55 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 42946969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).