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

C23H26FN3O4S — CID 53004265

IUPAC1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CCN1Cc1cccc(F)c1
InChIInChI=1S/C23H26FN3O4S/c24-20-8-4-7-19(15-20)16-25-13-14-27(23(29)22(25)28)21-9-11-26(12-10-21)32(30,31)17-18-5-2-1-3-6-18/h1-8,15,21H,9-14,16-17H2
InChIKeyBQTLVFUANLIXRZ-UHFFFAOYSA-N
MW459.54 g/mol
LogP1.99
Rot. Bonds6

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

1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione (PubChem CID 53004265) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione
PubChem CID53004265
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CCN1Cc1cccc(F)c1
InChIInChI=1S/C23H26FN3O4S/c24-20-8-4-7-19(15-20)16-25-13-14-27(23(29)22(25)28)21-9-11-26(12-10-21)32(30,31)17-18-5-2-1-3-6-18/h1-8,15,21H,9-14,16-17H2
InChIKeyBQTLVFUANLIXRZ-UHFFFAOYSA-N
XLogP1.99
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione (CID 53004265) is 1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione is O=C1C(=O)N(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CCN1Cc1cccc(F)c1.
What is the InChIKey of 1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione?
The InChIKey is BQTLVFUANLIXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c24-20-8-4-7-19(15-20)16-25-13-14-27(23(29)22(25)28)21-9-11-26(12-10-21)32(30,31)17-18-5-2-1-3-6-18/h1-8,15,21H,9-14,16-17H2.
What are the key properties of 1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione?
1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione has a molecular weight of 459.54 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylsulfonylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53004265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).