2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol

C21H28N2O3S — CID 1040497

IUPAC2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)C)ccc3O)CC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-16(2)18-6-9-21(24)19(14-18)15-22-10-12-23(13-11-22)27(25,26)20-7-4-17(3)5-8-20/h4-9,14,16,24H,10-13,15H2,1-3H3
InChIKeyIYJLDWAHRRCHFK-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.33
Rot. Bonds5

About 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol

2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol (PubChem CID 1040497) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol
PubChem CID1040497
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)C)ccc3O)CC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-16(2)18-6-9-21(24)19(14-18)15-22-10-12-23(13-11-22)27(25,26)20-7-4-17(3)5-8-20/h4-9,14,16,24H,10-13,15H2,1-3H3
InChIKeyIYJLDWAHRRCHFK-UHFFFAOYSA-N
XLogP3.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.33
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-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol?
The IUPAC name of 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol (CID 1040497) is 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol.
What is the SMILES notation for 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol?
The canonical SMILES for 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol is Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)C)ccc3O)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol?
The InChIKey is IYJLDWAHRRCHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-16(2)18-6-9-21(24)19(14-18)15-22-10-12-23(13-11-22)27(25,26)20-7-4-17(3)5-8-20/h4-9,14,16,24H,10-13,15H2,1-3H3.
What are the key properties of 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol?
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol has a molecular weight of 388.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-4-propan-2-ylphenol is sourced from PubChem (CID 1040497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).