5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one

C26H36N2O6S2 — CID 175467291

IUPAC5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C26H36N2O6S2/c1-20-7-8-21(2)24(19-20)34-18-6-13-26(3,4)25(29)27-14-16-28(17-15-27)36(32,33)23-11-9-22(10-12-23)35(5,30)31/h7-12,19H,6,13-18H2,1-5H3
InChIKeyWWZZTRJNZJIFCL-UHFFFAOYSA-N
MW536.72 g/mol
LogP3.43
Rot. Bonds9

About 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one

5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one (PubChem CID 175467291) has the molecular formula C26H36N2O6S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
PubChem CID175467291
Molecular FormulaC26H36N2O6S2
Molecular Weight536.72 g/mol
Exact Mass536.20
IUPAC Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C26H36N2O6S2/c1-20-7-8-21(2)24(19-20)34-18-6-13-26(3,4)25(29)27-14-16-28(17-15-27)36(32,33)23-11-9-22(10-12-23)35(5,30)31/h7-12,19H,6,13-18H2,1-5H3
InChIKeyWWZZTRJNZJIFCL-UHFFFAOYSA-N
XLogP3.43
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dimethylphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpentan-1-one
CID 175467251
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
5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467278
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-morpholin-4-ylpentan-1-one
CID 54783497
4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid
CID 175467208
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]pentanamide
CID 54783987
1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperidine-4-carbohydrazide
CID 54855365
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide
CID 54783992
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-N-[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457488
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one (CID 175467291) is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one is Cc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
The InChIKey is WWZZTRJNZJIFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6S2/c1-20-7-8-21(2)24(19-20)34-18-6-13-26(3,4)25(29)27-14-16-28(17-15-27)36(32,33)23-11-9-22(10-12-23)35(5,30)31/h7-12,19H,6,13-18H2,1-5H3.
What are the key properties of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one?
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one has a molecular weight of 536.72 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 175467291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).