(3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

C24H29FN3O4S+ — CID 2125385

IUPAC(3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N2CC[NH+]([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1
InChIInChI=1S/C24H28FN3O4S/c1-3-17(2)18-4-10-21(11-5-18)33(31,32)27-14-12-26(13-15-27)22-16-23(29)28(24(22)30)20-8-6-19(25)7-9-20/h4-11,17,22H,3,12-16H2,1-2H3/p+1/t17-,22+/m1/s1
InChIKeyVLHNWAXCWJENTH-VGSWGCGISA-O
MW474.58 g/mol
LogP1.56
Rot. Bonds6

About (3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

(3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 2125385) has the molecular formula C24H29FN3O4S+ and a molecular weight of 474.58 g/mol. Its IUPAC name is (3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID2125385
Molecular FormulaC24H29FN3O4S+
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name(3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N2CC[NH+]([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1
InChIInChI=1S/C24H28FN3O4S/c1-3-17(2)18-4-10-21(11-5-18)33(31,32)27-14-12-26(13-15-27)22-16-23(29)28(24(22)30)20-8-6-19(25)7-9-20/h4-11,17,22H,3,12-16H2,1-2H3/p+1/t17-,22+/m1/s1
InChIKeyVLHNWAXCWJENTH-VGSWGCGISA-O
XLogP1.56
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868
(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)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione
CID 4229549
(3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 2091778
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6991523

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (CID 2125385) is (3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is CC[C@@H](C)c1ccc(S(=O)(=O)N2CC[NH+]([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1.
What is the InChIKey of (3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is VLHNWAXCWJENTH-VGSWGCGISA-O. The full InChI is InChI=1S/C24H28FN3O4S/c1-3-17(2)18-4-10-21(11-5-18)33(31,32)27-14-12-26(13-15-27)22-16-23(29)28(24(22)30)20-8-6-19(25)7-9-20/h4-11,17,22H,3,12-16H2,1-2H3/p+1/t17-,22+/m1/s1.
What are the key properties of (3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 474.58 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2125385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).