2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol

C20H26N2O3S — CID 3044042

IUPAC2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
SMILESCc1ccc(N2CCN(CC(O)c3ccc(S(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C20H26N2O3S/c1-16-3-7-18(8-4-16)22-13-11-21(12-14-22)15-20(23)17-5-9-19(10-6-17)26(2,24)25/h3-10,20,23H,11-15H2,1-2H3
InChIKeyCXHZEOWKWDXCTG-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.25
Rot. Bonds5

About 2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol

2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 3044042) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
PubChem CID3044042
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
SMILESCc1ccc(N2CCN(CC(O)c3ccc(S(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C20H26N2O3S/c1-16-3-7-18(8-4-16)22-13-11-21(12-14-22)15-20(23)17-5-9-19(10-6-17)26(2,24)25/h3-10,20,23H,11-15H2,1-2H3
InChIKeyCXHZEOWKWDXCTG-UHFFFAOYSA-N
XLogP2.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol (CID 3044042) is 2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol is Cc1ccc(N2CCN(CC(O)c3ccc(S(C)(=O)=O)cc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is CXHZEOWKWDXCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-16-3-7-18(8-4-16)22-13-11-21(12-14-22)15-20(23)17-5-9-19(10-6-17)26(2,24)25/h3-10,20,23H,11-15H2,1-2H3.
What are the key properties of 2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol?
2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 374.51 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 3044042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).