3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one

C21H33N3O3S — CID 91913096

IUPAC3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCCc1ccc(S(=O)(=O)N2CCN(C3CCN(CCC(C)C)C3=O)CC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-4-18-5-7-19(8-6-18)28(26,27)24-15-13-22(14-16-24)20-10-12-23(21(20)25)11-9-17(2)3/h5-8,17,20H,4,9-16H2,1-3H3
InChIKeyWLUULNZSHARWFP-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.20
Rot. Bonds7

About 3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one

3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (PubChem CID 91913096) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
PubChem CID91913096
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCCc1ccc(S(=O)(=O)N2CCN(C3CCN(CCC(C)C)C3=O)CC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-4-18-5-7-19(8-6-18)28(26,27)24-15-13-22(14-16-24)20-10-12-23(21(20)25)11-9-17(2)3/h5-8,17,20H,4,9-16H2,1-3H3
InChIKeyWLUULNZSHARWFP-UHFFFAOYSA-N
XLogP2.20
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913089
1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one
CID 91925909
1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
CID 91925893
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91925822
1-(2-adamantyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 22202123
1-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583154
1-(4-ethylphenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980583
1-(4-ethylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680539
1-(4-ethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113075945
1-(4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 55133087
(3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598536
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (CID 91913096) is 3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is CCc1ccc(S(=O)(=O)N2CCN(C3CCN(CCC(C)C)C3=O)CC2)cc1.
What is the InChIKey of 3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The InChIKey is WLUULNZSHARWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-4-18-5-7-19(8-6-18)28(26,27)24-15-13-22(14-16-24)20-10-12-23(21(20)25)11-9-17(2)3/h5-8,17,20H,4,9-16H2,1-3H3.
What are the key properties of 3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one has a molecular weight of 407.58 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 91913096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).