1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione

C23H26FN3O4S — CID 53023714

IUPAC1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
SMILESCc1ccccc1S(=O)(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1
InChIInChI=1S/C23H26FN3O4S/c1-17-4-2-3-5-21(17)32(30,31)26-12-10-20(11-13-26)27-15-14-25(22(28)23(27)29)16-18-6-8-19(24)9-7-18/h2-9,20H,10-16H2,1H3
InChIKeyYFIIKAPCRZJJTO-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.16
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione

1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione (PubChem CID 53023714) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
PubChem CID53023714
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
SMILESCc1ccccc1S(=O)(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1
InChIInChI=1S/C23H26FN3O4S/c1-17-4-2-3-5-21(17)32(30,31)26-12-10-20(11-13-26)27-15-14-25(22(28)23(27)29)16-18-6-8-19(24)9-7-18/h2-9,20H,10-16H2,1H3
InChIKeyYFIIKAPCRZJJTO-UHFFFAOYSA-N
XLogP2.16
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
CID 53053373
1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]imidazolidin-2-one
CID 53083134
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95112775
1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53084948
N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 53029113
4-(4-benzyl-2,3-dioxopiperazin-1-yl)-N,N-dimethylpiperidine-1-sulfonamide
CID 20930287
1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53004248
tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
CID 46344020
1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]imidazolidin-2-one
CID 53083148
1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
CID 53084939
N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 93060584
1-[(4-fluorophenyl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]imidazolidin-2-one
CID 53083145

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione (CID 53023714) is 1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione is Cc1ccccc1S(=O)(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
The InChIKey is YFIIKAPCRZJJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-17-4-2-3-5-21(17)32(30,31)26-12-10-20(11-13-26)27-15-14-25(22(28)23(27)29)16-18-6-8-19(24)9-7-18/h2-9,20H,10-16H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione has a molecular weight of 459.54 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione is sourced from PubChem (CID 53023714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).