[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol

C13H20N2O3S — CID 139564494

IUPAC[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol
SMILESCN1CCN(c2ccc(CO)c(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C13H20N2O3S/c1-14-5-7-15(8-6-14)12-4-3-11(10-16)13(9-12)19(2,17)18/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyBYSFHKXWPUTJCB-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.33
Rot. Bonds3

About [4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol

[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol (PubChem CID 139564494) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol
PubChem CID139564494
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol
SMILESCN1CCN(c2ccc(CO)c(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C13H20N2O3S/c1-14-5-7-15(8-6-14)12-4-3-11(10-16)13(9-12)19(2,17)18/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyBYSFHKXWPUTJCB-UHFFFAOYSA-N
XLogP0.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol?
The IUPAC name of [4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol (CID 139564494) is [4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol is CN1CCN(c2ccc(CO)c(S(C)(=O)=O)c2)CC1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol?
The InChIKey is BYSFHKXWPUTJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-14-5-7-15(8-6-14)12-4-3-11(10-16)13(9-12)19(2,17)18/h3-4,9,16H,5-8,10H2,1-2H3.
What are the key properties of [4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol?
[4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol has a molecular weight of 284.38 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)-2-methylsulfonylphenyl]methanol is sourced from PubChem (CID 139564494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).