3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one

C20H30FN3O3S — CID 91925894

IUPAC3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCN(C2CCN(CCC(C)C)C2=O)CC1
InChIInChI=1S/C20H30FN3O3S/c1-15(2)6-8-23-9-7-18(20(23)25)22-10-12-24(13-11-22)28(26,27)19-14-17(21)5-4-16(19)3/h4-5,14-15,18H,6-13H2,1-3H3
InChIKeyYBQULUYMACLFKO-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.09
Rot. Bonds6

About 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one

3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (PubChem CID 91925894) has the molecular formula C20H30FN3O3S and a molecular weight of 411.54 g/mol. Its IUPAC name is 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
PubChem CID91925894
Molecular FormulaC20H30FN3O3S
Molecular Weight411.54 g/mol
Exact Mass411.20
IUPAC Name3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCN(C2CCN(CCC(C)C)C2=O)CC1
InChIInChI=1S/C20H30FN3O3S/c1-15(2)6-8-23-9-7-18(20(23)25)22-10-12-24(13-11-22)28(26,27)19-14-17(21)5-4-16(19)3/h4-5,14-15,18H,6-13H2,1-3H3
InChIKeyYBQULUYMACLFKO-UHFFFAOYSA-N
XLogP2.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (CID 91925894) is 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is Cc1ccc(F)cc1S(=O)(=O)N1CCN(C2CCN(CCC(C)C)C2=O)CC1.
What is the InChIKey of 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The InChIKey is YBQULUYMACLFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O3S/c1-15(2)6-8-23-9-7-18(20(23)25)22-10-12-24(13-11-22)28(26,27)19-14-17(21)5-4-16(19)3/h4-5,14-15,18H,6-13H2,1-3H3.
What are the key properties of 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one has a molecular weight of 411.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 91925894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).