2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol

C12H19NO4S — CID 107712009

IUPAC2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol
SMILESCC(c1c(O)cccc1O)N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H19NO4S/c1-9(13(2)7-8-18(3,16)17)12-10(14)5-4-6-11(12)15/h4-6,9,14-15H,7-8H2,1-3H3
InChIKeyUWFWJBHRPUFPSG-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.14
Rot. Bonds5

About 2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol

2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol (PubChem CID 107712009) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol
PubChem CID107712009
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol
SMILESCC(c1c(O)cccc1O)N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H19NO4S/c1-9(13(2)7-8-18(3,16)17)12-10(14)5-4-6-11(12)15/h4-6,9,14-15H,7-8H2,1-3H3
InChIKeyUWFWJBHRPUFPSG-UHFFFAOYSA-N
XLogP1.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol (CID 107712009) is 2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol is CC(c1c(O)cccc1O)N(C)CCS(C)(=O)=O.
What is the InChIKey of 2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol?
The InChIKey is UWFWJBHRPUFPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-9(13(2)7-8-18(3,16)17)12-10(14)5-4-6-11(12)15/h4-6,9,14-15H,7-8H2,1-3H3.
What are the key properties of 2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol?
2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol has a molecular weight of 273.35 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107712009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).