2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol

C19H24N2O3S — CID 652729

IUPAC2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C)c3O)CC2)cc1
InChIInChI=1S/C19H24N2O3S/c1-15-6-8-18(9-7-15)25(23,24)21-12-10-20(11-13-21)14-17-5-3-4-16(2)19(17)22/h3-9,22H,10-14H2,1-2H3
InChIKeyZFMJKTTZSLCSEZ-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.52
Rot. Bonds4

About 2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol

2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol (PubChem CID 652729) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
PubChem CID652729
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C)c3O)CC2)cc1
InChIInChI=1S/C19H24N2O3S/c1-15-6-8-18(9-7-15)25(23,24)21-12-10-20(11-13-21)14-17-5-3-4-16(2)19(17)22/h3-9,22H,10-14H2,1-2H3
InChIKeyZFMJKTTZSLCSEZ-UHFFFAOYSA-N
XLogP2.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
The IUPAC name of 2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol (CID 652729) is 2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol is Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C)c3O)CC2)cc1.
What is the InChIKey of 2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
The InChIKey is ZFMJKTTZSLCSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-15-6-8-18(9-7-15)25(23,24)21-12-10-20(11-13-21)14-17-5-3-4-16(2)19(17)22/h3-9,22H,10-14H2,1-2H3.
What are the key properties of 2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol has a molecular weight of 360.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol is sourced from PubChem (CID 652729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).