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

C24H29N3O5S — CID 53084939

IUPAC1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
SMILESCOc1cccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccc(C)cc4)C(=O)C3=O)CC2)c1
InChIInChI=1S/C24H29N3O5S/c1-18-6-8-19(9-7-18)17-25-14-15-27(24(29)23(25)28)20-10-12-26(13-11-20)33(30,31)22-5-3-4-21(16-22)32-2/h3-9,16,20H,10-15,17H2,1-2H3
InChIKeyFJKGXLCIDQLQCT-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.03
Rot. Bonds6

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

1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione (PubChem CID 53084939) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
PubChem CID53084939
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
SMILESCOc1cccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccc(C)cc4)C(=O)C3=O)CC2)c1
InChIInChI=1S/C24H29N3O5S/c1-18-6-8-19(9-7-18)17-25-14-15-27(24(29)23(25)28)20-10-12-26(13-11-20)33(30,31)22-5-3-4-21(16-22)32-2/h3-9,16,20H,10-15,17H2,1-2H3
InChIKeyFJKGXLCIDQLQCT-UHFFFAOYSA-N
XLogP2.03
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53084948
1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
CID 53084933
1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]imidazolidin-2-one
CID 53083165
1-(2-methoxyethyl)-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 20955369
1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53004248
1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53023714
1-(3-methoxyphenyl)sulfonyl-4-(4-methoxypiperidin-1-yl)piperidine
CID 90616602
1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]imidazolidin-2-one
CID 53083134
4-(4-benzyl-2,3-dioxopiperazin-1-yl)-N,N-dimethylpiperidine-1-sulfonamide
CID 20930287
ethane;1-(3-methoxyphenyl)sulfonylpiperidin-4-one
CID 143985284
4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]-1-(3-methoxyphenyl)sulfonylpiperidine
CID 91905002
1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione
CID 53053323

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione (CID 53084939) is 1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione is COc1cccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccc(C)cc4)C(=O)C3=O)CC2)c1.
What is the InChIKey of 1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione?
The InChIKey is FJKGXLCIDQLQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-18-6-8-19(9-7-18)17-25-14-15-27(24(29)23(25)28)20-10-12-26(13-11-20)33(30,31)22-5-3-4-21(16-22)32-2/h3-9,16,20H,10-15,17H2,1-2H3.
What are the key properties of 1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione?
1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione has a molecular weight of 471.58 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53084939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).