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(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C24H31N3O5S2 — CID 28564423

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C24H31N3O5S2/c1-20-7-9-23(10-8-20)34(31,32)27-17-15-25(16-18-27)24(28)22-11-13-26(14-12-22)33(29,30)19-21-5-3-2-4-6-21/h2-10,22H,11-19H2,1H3
InChIKeyNAEFZABBVSMZMW-UHFFFAOYSA-N
MW505.66 g/mol
LogP2.07
Rot. Bonds6

About (1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 28564423) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is (1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID28564423
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC Name(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C24H31N3O5S2/c1-20-7-9-23(10-8-20)34(31,32)27-17-15-25(16-18-27)24(28)22-11-13-26(14-12-22)33(29,30)19-21-5-3-2-4-6-21/h2-10,22H,11-19H2,1H3
InChIKeyNAEFZABBVSMZMW-UHFFFAOYSA-N
XLogP2.07
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 28564423) is (1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2)cc1.
What is the InChIKey of (1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is NAEFZABBVSMZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-20-7-9-23(10-8-20)34(31,32)27-17-15-25(16-18-27)24(28)22-11-13-26(14-12-22)33(29,30)19-21-5-3-2-4-6-21/h2-10,22H,11-19H2,1H3.
What are the key properties of (1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 505.66 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 28564423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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