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

C23H27N3O4S — CID 53084948

IUPAC1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
SMILESCc1cccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)c1
InChIInChI=1S/C23H27N3O4S/c1-18-6-5-9-21(16-18)31(29,30)25-12-10-20(11-13-25)26-15-14-24(22(27)23(26)28)17-19-7-3-2-4-8-19/h2-9,16,20H,10-15,17H2,1H3
InChIKeyJLHIBCJWRZYCFZ-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.02
Rot. Bonds5

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

1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione (PubChem CID 53084948) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
PubChem CID53084948
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
SMILESCc1cccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)c1
InChIInChI=1S/C23H27N3O4S/c1-18-6-5-9-21(16-18)31(29,30)25-12-10-20(11-13-25)26-15-14-24(22(27)23(26)28)17-19-7-3-2-4-8-19/h2-9,16,20H,10-15,17H2,1H3
InChIKeyJLHIBCJWRZYCFZ-UHFFFAOYSA-N
XLogP2.02
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.02
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-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
CID 53084939
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
1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53023714
1-benzyl-4-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]piperazine-2,3-dione
CID 53053323
1-benzyl-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]imidazolidin-2-one
CID 53083205
1-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]imidazolidin-2-one
CID 53083134
1-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)piperidin-4-yl]-3-benzylimidazolidin-2-one
CID 176770004
1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one
CID 53083252
1-(2-methoxyethyl)-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 20955369
1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
CID 53084933
1-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine
CID 119123184

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
The IUPAC name of 1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione (CID 53084948) is 1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione is Cc1cccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)c1.
What is the InChIKey of 1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
The InChIKey is JLHIBCJWRZYCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-18-6-5-9-21(16-18)31(29,30)25-12-10-20(11-13-25)26-15-14-24(22(27)23(26)28)17-19-7-3-2-4-8-19/h2-9,16,20H,10-15,17H2,1H3.
What are the key properties of 1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione has a molecular weight of 441.55 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione is sourced from PubChem (CID 53084948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).