2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol

C14H23NO4S — CID 56805727

IUPAC2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)CCOCCO
InChIInChI=1S/C14H23NO4S/c1-12(15(2)8-10-19-11-9-16)13-4-6-14(7-5-13)20(3,17)18/h4-7,12,16H,8-11H2,1-3H3
InChIKeyQMJJXEUIJQQLRN-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.09
Rot. Bonds8

About 2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol

2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol (PubChem CID 56805727) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol
PubChem CID56805727
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)CCOCCO
InChIInChI=1S/C14H23NO4S/c1-12(15(2)8-10-19-11-9-16)13-4-6-14(7-5-13)20(3,17)18/h4-7,12,16H,8-11H2,1-3H3
InChIKeyQMJJXEUIJQQLRN-UHFFFAOYSA-N
XLogP1.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methylsulfonylphenyl)sulfanylethoxy]ethanol
CID 63237785
N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
CID 46551617
4-[[methyl-[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]methyl]benzamide
CID 37303014
3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980681
N-[2-(2-aminoethoxy)ethyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 79479688
3-(2-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 56509369
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenoxypropanamide
CID 75870195
2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-N-(1-phenylethyl)acetamide
CID 55552669
N-(3-chlorophenyl)-3-[methyl-[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]propanamide
CID 34213478
4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline
CID 79842388

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol (CID 56805727) is 2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol is CC(c1ccc(S(C)(=O)=O)cc1)N(C)CCOCCO.
What is the InChIKey of 2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol?
The InChIKey is QMJJXEUIJQQLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-12(15(2)8-10-19-11-9-16)13-4-6-14(7-5-13)20(3,17)18/h4-7,12,16H,8-11H2,1-3H3.
What are the key properties of 2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol?
2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol has a molecular weight of 301.41 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]ethoxy]ethanol is sourced from PubChem (CID 56805727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).