(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione

C22H24F2N3O6S+ — CID 2117600

IUPAC(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)C2=O)cc1OC
InChIInChI=1S/C22H23F2N3O6S/c1-32-18-7-6-14(12-19(18)33-2)27-20(28)13-17(22(27)29)25-8-10-26(11-9-25)34(30,31)21-15(23)4-3-5-16(21)24/h3-7,12,17H,8-11,13H2,1-2H3/p+1/t17-/m1/s1
InChIKeyYXKSJCOVSUQACO-QGZVFWFLSA-O
MW496.51 g/mol
LogP0.20
Rot. Bonds6

About (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione

(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2117600) has the molecular formula C22H24F2N3O6S+ and a molecular weight of 496.51 g/mol. Its IUPAC name is (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2117600
Molecular FormulaC22H24F2N3O6S+
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Name(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)C2=O)cc1OC
InChIInChI=1S/C22H23F2N3O6S/c1-32-18-7-6-14(12-19(18)33-2)27-20(28)13-17(22(27)29)25-8-10-26(11-9-25)34(30,31)21-15(23)4-3-5-16(21)24/h3-7,12,17H,8-11,13H2,1-2H3/p+1/t17-/m1/s1
InChIKeyYXKSJCOVSUQACO-QGZVFWFLSA-O
XLogP0.20
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2116340
(3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7509355
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6923106
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6991523
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868
(3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2484111
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108662
(3R)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108664
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978513
(3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 2091778

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione (CID 2117600) is (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)C2=O)cc1OC.
What is the InChIKey of (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is YXKSJCOVSUQACO-QGZVFWFLSA-O. The full InChI is InChI=1S/C22H23F2N3O6S/c1-32-18-7-6-14(12-19(18)33-2)27-20(28)13-17(22(27)29)25-8-10-26(11-9-25)34(30,31)21-15(23)4-3-5-16(21)24/h3-7,12,17H,8-11,13H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 496.51 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(3,4-dimethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2117600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).