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

C21H25FN4O3S — CID 91925943

IUPAC3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
SMILESCc1cc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccn4)C3=O)CC2)ccc1F
InChIInChI=1S/C21H25FN4O3S/c1-16-14-18(5-6-19(16)22)30(28,29)26-12-10-24(11-13-26)20-7-9-25(21(20)27)15-17-4-2-3-8-23-17/h2-6,8,14,20H,7,9-13,15H2,1H3
InChIKeyYNVLDLJYMSPIMT-UHFFFAOYSA-N
MW432.52 g/mol
LogP1.64
Rot. Bonds5

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

3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (PubChem CID 91925943) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
PubChem CID91925943
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
SMILESCc1cc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccn4)C3=O)CC2)ccc1F
InChIInChI=1S/C21H25FN4O3S/c1-16-14-18(5-6-19(16)22)30(28,29)26-12-10-24(11-13-26)20-7-9-25(21(20)27)15-17-4-2-3-8-23-17/h2-6,8,14,20H,7,9-13,15H2,1H3
InChIKeyYNVLDLJYMSPIMT-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-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925939
3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925955
1-(pyridin-2-ylmethyl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrrolidin-2-one
CID 91925942
3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925989
3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925985
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95112775
1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 39626611
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913089
8-(4-fluoro-3-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
CID 121178380
1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
CID 91925893
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 110868573

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (CID 91925943) is 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is Cc1cc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccn4)C3=O)CC2)ccc1F.
What is the InChIKey of 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is YNVLDLJYMSPIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-16-14-18(5-6-19(16)22)30(28,29)26-12-10-24(11-13-26)20-7-9-25(21(20)27)15-17-4-2-3-8-23-17/h2-6,8,14,20H,7,9-13,15H2,1H3.
What are the key properties of 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-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-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 91925943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).