3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol

C18H22N2O3S — CID 71996585

IUPAC3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol
SMILESCS(=O)(=O)c1ccccc1N1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C18H22N2O3S/c1-24(22,23)18-8-3-2-7-17(18)20-11-9-19(10-12-20)14-15-5-4-6-16(21)13-15/h2-8,13,21H,9-12,14H2,1H3
InChIKeyUMEQNTMOXAEROZ-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.12
Rot. Bonds4

About 3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol

3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol (PubChem CID 71996585) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol
PubChem CID71996585
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol
SMILESCS(=O)(=O)c1ccccc1N1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C18H22N2O3S/c1-24(22,23)18-8-3-2-7-17(18)20-11-9-19(10-12-20)14-15-5-4-6-16(21)13-15/h2-8,13,21H,9-12,14H2,1H3
InChIKeyUMEQNTMOXAEROZ-UHFFFAOYSA-N
XLogP2.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241
3-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-amine
CID 60871423
1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
CID 133452338
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
CID 2838458
3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 82187897
3-[[4-[2-[hydroxy-(1-methylimidazol-2-yl)methyl]phenyl]piperazin-1-yl]methyl]phenol
CID 110220707
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol
CID 80673903
2-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 137261639
3-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]propan-1-amine
CID 60869877
4-methyl-1-(2-methylsulfonylphenyl)piperidin-4-ol
CID 80702471
1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
CID 133393177

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol (CID 71996585) is 3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol is CS(=O)(=O)c1ccccc1N1CCN(Cc2cccc(O)c2)CC1.
What is the InChIKey of 3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol?
The InChIKey is UMEQNTMOXAEROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-24(22,23)18-8-3-2-7-17(18)20-11-9-19(10-12-20)14-15-5-4-6-16(21)13-15/h2-8,13,21H,9-12,14H2,1H3.
What are the key properties of 3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol?
3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol has a molecular weight of 346.45 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylsulfonylphenyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 71996585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).