[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

C26H35N3O3S — CID 31951631

IUPAC[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCc4ccccc4)CC3)CC2)c(C)c1
InChIInChI=1S/C26H35N3O3S/c1-21-8-9-25(22(2)20-21)33(31,32)29-14-11-24(12-15-29)26(30)28-18-16-27(17-19-28)13-10-23-6-4-3-5-7-23/h3-9,20,24H,10-19H2,1-2H3
InChIKeyAHKMBIFXBDTWMQ-UHFFFAOYSA-N
MW469.65 g/mol
LogP3.09
Rot. Bonds6

About [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 31951631) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID31951631
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCc4ccccc4)CC3)CC2)c(C)c1
InChIInChI=1S/C26H35N3O3S/c1-21-8-9-25(22(2)20-21)33(31,32)29-14-11-24(12-15-29)26(30)28-18-16-27(17-19-28)13-10-23-6-4-3-5-7-23/h3-9,20,24H,10-19H2,1-2H3
InChIKeyAHKMBIFXBDTWMQ-UHFFFAOYSA-N
XLogP3.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38992038
1-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 41499726
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone
CID 157316860
N-cyclopropyl-2-[4-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]acetamide
CID 55389831
1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119415387
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 41293895
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119410392
3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398656
1-(2,4-dimethylphenyl)sulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412373
(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 100780620
[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 174727884
4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 45314761

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 31951631) is [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCc4ccccc4)CC3)CC2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is AHKMBIFXBDTWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-21-8-9-25(22(2)20-21)33(31,32)29-14-11-24(12-15-29)26(30)28-18-16-27(17-19-28)13-10-23-6-4-3-5-7-23/h3-9,20,24H,10-19H2,1-2H3.
What are the key properties of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 469.65 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 31951631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).