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

C14H22N2O3S — CID 82979374

IUPAC4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
SMILESCc1ccc(O)c(C(C)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C14H22N2O3S/c1-11-4-5-14(17)13(10-11)12(2)15-6-8-16(9-7-15)20(3,18)19/h4-5,10,12,17H,6-9H2,1-3H3
InChIKeySPKITYINDCEBJB-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.34
Rot. Bonds3

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

4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol (PubChem CID 82979374) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
PubChem CID82979374
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
SMILESCc1ccc(O)c(C(C)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C14H22N2O3S/c1-11-4-5-14(17)13(10-11)12(2)15-6-8-16(9-7-15)20(3,18)19/h4-5,10,12,17H,6-9H2,1-3H3
InChIKeySPKITYINDCEBJB-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 4-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

Related Compounds

5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
CID 82979303
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
4-methyl-2-[1-[4-methyl-4-(methylamino)piperidin-1-yl]ethyl]phenol
CID 115304157
2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol
CID 66211761
4-methyl-2-[1-[4-(methylaminomethyl)piperidin-1-yl]ethyl]phenol
CID 63250598
2-[1-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-4-methylphenol
CID 82979180
2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol
CID 82983849
4-chloro-2-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenol
CID 82976879
(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985
(S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid
CID 40592817
4-bromo-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974943
5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171294351

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol?
The IUPAC name of 4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol (CID 82979374) is 4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol.
What is the SMILES notation for 4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol?
The canonical SMILES for 4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol is Cc1ccc(O)c(C(C)N2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of 4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol?
The InChIKey is SPKITYINDCEBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11-4-5-14(17)13(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 4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol?
4-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 4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol is sourced from PubChem (CID 82979374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).