3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

C21H25FN4O3S — CID 91925989

IUPAC3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4cccnc4)C3=O)CC2)cc1F
InChIInChI=1S/C21H25FN4O3S/c1-16-4-5-18(13-19(16)22)30(28,29)26-11-9-24(10-12-26)20-6-8-25(21(20)27)15-17-3-2-7-23-14-17/h2-5,7,13-14,20H,6,8-12,15H2,1H3
InChIKeyKYTDPSVNVBTZHW-UHFFFAOYSA-N
MW432.52 g/mol
LogP1.64
Rot. Bonds5

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

3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (PubChem CID 91925989) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
PubChem CID91925989
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4cccnc4)C3=O)CC2)cc1F
InChIInChI=1S/C21H25FN4O3S/c1-16-4-5-18(13-19(16)22)30(28,29)26-11-9-24(10-12-26)20-6-8-25(21(20)27)15-17-3-2-7-23-14-17/h2-5,7,13-14,20H,6,8-12,15H2,1H3
InChIKeyKYTDPSVNVBTZHW-UHFFFAOYSA-N
XLogP1.64
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925985
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925943
3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925976
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95112775
3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913089
1-(3-fluoro-4-methylphenyl)sulfonyl-4-(oxan-4-yl)piperazine
CID 126792044
(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492714
3-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925965
1-(2-chlorophenyl)sulfonyl-4-(3-fluoro-4-methylphenyl)sulfonylpiperazine
CID 39622444
3-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913096
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (CID 91925989) is 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4cccnc4)C3=O)CC2)cc1F.
What is the InChIKey of 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The InChIKey is KYTDPSVNVBTZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-16-4-5-18(13-19(16)22)30(28,29)26-11-9-24(10-12-26)20-6-8-25(21(20)27)15-17-3-2-7-23-14-17/h2-5,7,13-14,20H,6,8-12,15H2,1H3.
What are the key properties of 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one has a molecular weight of 432.52 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 91925989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).