1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione

C15H19FN3O4S+ — CID 2663722

IUPAC1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H18FN3O4S/c16-12-2-1-3-13(10-12)24(22,23)18-8-6-17(7-9-18)11-19-14(20)4-5-15(19)21/h1-3,10H,4-9,11H2/p+1
InChIKeyKJBHGDBTIFNZBZ-UHFFFAOYSA-O
MW356.40 g/mol
LogP-1.18
Rot. Bonds4

About 1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione

1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 2663722) has the molecular formula C15H19FN3O4S+ and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione
PubChem CID2663722
Molecular FormulaC15H19FN3O4S+
Molecular Weight356.40 g/mol
Exact Mass356.11
IUPAC Name1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H18FN3O4S/c16-12-2-1-3-13(10-12)24(22,23)18-8-6-17(7-9-18)11-19-14(20)4-5-15(19)21/h1-3,10H,4-9,11H2/p+1
InChIKeyKJBHGDBTIFNZBZ-UHFFFAOYSA-O
XLogP-1.18
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 5-1.18
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

(3aR,7aR)-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7911430
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 55352199
5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one
CID 110201446
1-(3-fluorophenyl)sulfonyl-2,5-dihydropyrrole
CID 3830927
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054
1-(3-fluorophenyl)sulfonyl-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 8966240
2-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8966684
4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 9244214
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
3-fluoro-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 100653397
8-(3-fluorophenyl)sulfonyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16896776
N-(ethylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8966342

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione (CID 2663722) is 1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1C[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is KJBHGDBTIFNZBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18FN3O4S/c16-12-2-1-3-13(10-12)24(22,23)18-8-6-17(7-9-18)11-19-14(20)4-5-15(19)21/h1-3,10H,4-9,11H2/p+1.
What are the key properties of 1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione?
1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 356.40 g/mol, XLogP of -1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2663722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).