1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol

C11H17NO5S — CID 54306476

IUPAC1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol
SMILESCOc1cc(C(O)CS(C)(=O)=O)cc(OC)c1N
InChIInChI=1S/C11H17NO5S/c1-16-9-4-7(5-10(17-2)11(9)12)8(13)6-18(3,14)15/h4-5,8,13H,6,12H2,1-3H3
InChIKeySHWRZNLTHFHWJI-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.36
Rot. Bonds5

About 1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol

1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol (PubChem CID 54306476) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol.

Molecular Properties

Compound Name1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol
PubChem CID54306476
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol
SMILESCOc1cc(C(O)CS(C)(=O)=O)cc(OC)c1N
InChIInChI=1S/C11H17NO5S/c1-16-9-4-7(5-10(17-2)11(9)12)8(13)6-18(3,14)15/h4-5,8,13H,6,12H2,1-3H3
InChIKeySHWRZNLTHFHWJI-UHFFFAOYSA-N
XLogP0.36
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol
CID 54074851
1-(4-amino-3,5-dimethoxyphenyl)-2-(methylamino)ethanol
CID 117325570
[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]hydrazine
CID 105301180
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 55095988
3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 65148029
1-(3,4-diethylphenyl)-2-methylsulfonylethanol
CID 113319164
3-(1-hydroxy-2-methylsulfonylethyl)phenol
CID 115029574
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
1-(4-amino-5-methoxy-2-methylphenyl)-2-[2-(4-amino-5-methoxy-2-methylphenyl)-2-hydroxyethyl]sulfonylethanol
CID 86739755
2-amino-1-(4,5-dimethoxy-2-methylsulfonylphenyl)ethanol
CID 117440336
1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethanol
CID 146403100

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol?
The IUPAC name of 1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol (CID 54306476) is 1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol.
What is the SMILES notation for 1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol?
The canonical SMILES for 1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol is COc1cc(C(O)CS(C)(=O)=O)cc(OC)c1N.
What is the InChIKey of 1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol?
The InChIKey is SHWRZNLTHFHWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-16-9-4-7(5-10(17-2)11(9)12)8(13)6-18(3,14)15/h4-5,8,13H,6,12H2,1-3H3.
What are the key properties of 1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol?
1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol has a molecular weight of 275.33 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol is sourced from PubChem (CID 54306476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).