3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one

C22H25F2N3O3S — CID 91913125

IUPAC3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESO=C1C(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)CCN1CCc1ccccc1
InChIInChI=1S/C22H25F2N3O3S/c23-18-6-7-19(24)21(16-18)31(29,30)27-14-12-25(13-15-27)20-9-11-26(22(20)28)10-8-17-4-2-1-3-5-17/h1-7,16,20H,8-15H2
InChIKeyBGQDOPYIHONYEO-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.11
Rot. Bonds6

About 3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one

3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 91913125) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one
PubChem CID91913125
Molecular FormulaC22H25F2N3O3S
Molecular Weight449.52 g/mol
Exact Mass449.16
IUPAC Name3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESO=C1C(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)CCN1CCc1ccccc1
InChIInChI=1S/C22H25F2N3O3S/c23-18-6-7-19(24)21(16-18)31(29,30)27-14-12-25(13-15-27)20-9-11-26(22(20)28)10-8-17-4-2-1-3-5-17/h1-7,16,20H,8-15H2
InChIKeyBGQDOPYIHONYEO-UHFFFAOYSA-N
XLogP2.11
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-fluoro-2-methylphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 39627744
3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913089
3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925939
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95112775
3-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 91926029
1-(2,5-difluorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 19683012
3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925985
1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
CID 91925893
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91913082
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925943
1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one (CID 91913125) is 3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one is O=C1C(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)CCN1CCc1ccccc1.
What is the InChIKey of 3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
The InChIKey is BGQDOPYIHONYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3S/c23-18-6-7-19(24)21(16-18)31(29,30)27-14-12-25(13-15-27)20-9-11-26(22(20)28)10-8-17-4-2-1-3-5-17/h1-7,16,20H,8-15H2.
What are the key properties of 3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one?
3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 449.52 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 91913125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).