[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone

C25H33N3O3S — CID 27840452

IUPAC[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4C)CC3)CC2)cc1
InChIInChI=1S/C25H33N3O3S/c1-20-7-9-24(10-8-20)32(30,31)28-13-11-22(12-14-28)25(29)27-17-15-26(16-18-27)19-23-6-4-3-5-21(23)2/h3-10,22H,11-19H2,1-2H3
InChIKeyMBYBEULRBAWJLO-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.05
Rot. Bonds5

About [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 27840452) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID27840452
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4C)CC3)CC2)cc1
InChIInChI=1S/C25H33N3O3S/c1-20-7-9-24(10-8-20)32(30,31)28-13-11-22(12-14-28)25(29)27-17-15-26(16-18-27)19-23-6-4-3-5-21(23)2/h3-10,22H,11-19H2,1-2H3
InChIKeyMBYBEULRBAWJLO-UHFFFAOYSA-N
XLogP3.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone with MolForge

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone
CID 27840876
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38992038
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(2-bromophenyl)methyl]piperazin-1-yl]methanone
CID 19333624
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 29092944
[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46770473
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 45017329
(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 28564423
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 19333622
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401627

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone (CID 27840452) is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4C)CC3)CC2)cc1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is MBYBEULRBAWJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-20-7-9-24(10-8-20)32(30,31)28-13-11-22(12-14-28)25(29)27-17-15-26(16-18-27)19-23-6-4-3-5-21(23)2/h3-10,22H,11-19H2,1-2H3.
What are the key properties of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 455.62 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 27840452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).