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

C20H31N3O3S — CID 91925893

IUPAC1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
SMILESCc1ccccc1S(=O)(=O)N1CCN(C2CCN(CCC(C)C)C2=O)CC1
InChIInChI=1S/C20H31N3O3S/c1-16(2)8-10-22-11-9-18(20(22)24)21-12-14-23(15-13-21)27(25,26)19-7-5-4-6-17(19)3/h4-7,16,18H,8-15H2,1-3H3
InChIKeyHYRIOMNQGGUJQY-UHFFFAOYSA-N
MW393.55 g/mol
LogP1.95
Rot. Bonds6

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

1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one (PubChem CID 91925893) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
PubChem CID91925893
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
SMILESCc1ccccc1S(=O)(=O)N1CCN(C2CCN(CCC(C)C)C2=O)CC1
InChIInChI=1S/C20H31N3O3S/c1-16(2)8-10-22-11-9-18(20(22)24)21-12-14-23(15-13-21)27(25,26)19-7-5-4-6-17(19)3/h4-7,16,18H,8-15H2,1-3H3
InChIKeyHYRIOMNQGGUJQY-UHFFFAOYSA-N
XLogP1.95
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.95
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
3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913096
1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one
CID 91925909
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95112775
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91925822
3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925955
3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 91913125
1-[1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 112627615
3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925939
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925943
1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054861

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one (CID 91925893) is 1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one is Cc1ccccc1S(=O)(=O)N1CCN(C2CCN(CCC(C)C)C2=O)CC1.
What is the InChIKey of 1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one?
The InChIKey is HYRIOMNQGGUJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-16(2)8-10-22-11-9-18(20(22)24)21-12-14-23(15-13-21)27(25,26)19-7-5-4-6-17(19)3/h4-7,16,18H,8-15H2,1-3H3.
What are the key properties of 1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one?
1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one has a molecular weight of 393.55 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 91925893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).