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

C13H20N2O4S — CID 82979792

IUPAC5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
SMILESCOc1ccc(CN2CCN(S(C)(=O)=O)CC2)c(O)c1
InChIInChI=1S/C13H20N2O4S/c1-19-12-4-3-11(13(16)9-12)10-14-5-7-15(8-6-14)20(2,17)18/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyQGCZAVJEAMNGBZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.48
Rot. Bonds4

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

5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol (PubChem CID 82979792) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
PubChem CID82979792
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
SMILESCOc1ccc(CN2CCN(S(C)(=O)=O)CC2)c(O)c1
InChIInChI=1S/C13H20N2O4S/c1-19-12-4-3-11(13(16)9-12)10-14-5-7-15(8-6-14)20(2,17)18/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyQGCZAVJEAMNGBZ-UHFFFAOYSA-N
XLogP0.48
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 82959226
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-ol
CID 2845869
4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 103947498
5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 3816451
(3R)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882000
2-[(3-aminopyrrolidin-1-yl)methyl]-5-methoxyphenol
CID 62067190
N-[1-[7-[(2-hydroxy-4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45167010
1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65065652
3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321335
5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol
CID 61262890
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-5-methoxyphenol
CID 82980177

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol (CID 82979792) is 5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol is COc1ccc(CN2CCN(S(C)(=O)=O)CC2)c(O)c1.
What is the InChIKey of 5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol?
The InChIKey is QGCZAVJEAMNGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-19-12-4-3-11(13(16)9-12)10-14-5-7-15(8-6-14)20(2,17)18/h3-4,9,16H,5-8,10H2,1-2H3.
What are the key properties of 5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol?
5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol has a molecular weight of 300.38 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 82979792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).