5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol

C14H22N2O3S — CID 82979303

IUPAC5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
SMILESCc1ccc(C(C)N2CCN(S(C)(=O)=O)CC2)c(O)c1
InChIInChI=1S/C14H22N2O3S/c1-11-4-5-13(14(17)10-11)12(2)15-6-8-16(9-7-15)20(3,18)19/h4-5,10,12,17H,6-9H2,1-3H3
InChIKeyXRLRXSWAUITLTN-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.34
Rot. Bonds3

About 5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol

5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol (PubChem CID 82979303) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol.

Molecular Properties

Compound Name5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
PubChem CID82979303
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
SMILESCc1ccc(C(C)N2CCN(S(C)(=O)=O)CC2)c(O)c1
InChIInChI=1S/C14H22N2O3S/c1-11-4-5-13(14(17)10-11)12(2)15-6-8-16(9-7-15)20(3,18)19/h4-5,10,12,17H,6-9H2,1-3H3
InChIKeyXRLRXSWAUITLTN-UHFFFAOYSA-N
XLogP1.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol?
The IUPAC name of 5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol (CID 82979303) is 5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol.
What is the SMILES notation for 5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol?
The canonical SMILES for 5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol is Cc1ccc(C(C)N2CCN(S(C)(=O)=O)CC2)c(O)c1.
What is the InChIKey of 5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol?
The InChIKey is XRLRXSWAUITLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11-4-5-13(14(17)10-11)12(2)15-6-8-16(9-7-15)20(3,18)19/h4-5,10,12,17H,6-9H2,1-3H3.
What are the key properties of 5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol?
5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol has a molecular weight of 298.41 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol is sourced from PubChem (CID 82979303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).