5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one

C26H36N2O5S — CID 175467251

IUPAC5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)(C)CCCOc3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C26H36N2O5S/c1-20-7-8-21(2)24(19-20)33-18-6-13-26(3,4)25(29)27-14-16-28(17-15-27)34(30,31)23-11-9-22(32-5)10-12-23/h7-12,19H,6,13-18H2,1-5H3
InChIKeyWXLWGKPMTGIQRB-UHFFFAOYSA-N
MW488.65 g/mol
LogP4.03
Rot. Bonds9

About 5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one

5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one (PubChem CID 175467251) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one
PubChem CID175467251
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Name5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)(C)CCCOc3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C26H36N2O5S/c1-20-7-8-21(2)24(19-20)33-18-6-13-26(3,4)25(29)27-14-16-28(17-15-27)34(30,31)23-11-9-22(32-5)10-12-23/h7-12,19H,6,13-18H2,1-5H3
InChIKeyWXLWGKPMTGIQRB-UHFFFAOYSA-N
XLogP4.03
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467291
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 175467274
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one
CID 175467290
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-morpholin-4-ylpentan-1-one
CID 54783497
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide
CID 54783987
4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid
CID 175467208
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
(2,5-dimethylphenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7809128
5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467278
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 31734856
1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperidine-4-carbohydrazide
CID 54855365

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one?
The IUPAC name of 5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one (CID 175467251) is 5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)(C)CCCOc3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one?
The InChIKey is WXLWGKPMTGIQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-20-7-8-21(2)24(19-20)33-18-6-13-26(3,4)25(29)27-14-16-28(17-15-27)34(30,31)23-11-9-22(32-5)10-12-23/h7-12,19H,6,13-18H2,1-5H3.
What are the key properties of 5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one?
5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one has a molecular weight of 488.65 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one is sourced from PubChem (CID 175467251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).