methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate

C12H17NO5S — CID 64696809

IUPACmethyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CC(O)c1ccc(CN)cc1
InChIInChI=1S/C12H17NO5S/c1-18-12(15)8-19(16,17)7-11(14)10-4-2-9(6-13)3-5-10/h2-5,11,14H,6-8,13H2,1H3
InChIKeyXATRQMMRBYQOCD-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.23
Rot. Bonds6

About methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate

methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate (PubChem CID 64696809) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate
PubChem CID64696809
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CC(O)c1ccc(CN)cc1
InChIInChI=1S/C12H17NO5S/c1-18-12(15)8-19(16,17)7-11(14)10-4-2-9(6-13)3-5-10/h2-5,11,14H,6-8,13H2,1H3
InChIKeyXATRQMMRBYQOCD-UHFFFAOYSA-N
XLogP-0.23
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
CID 64698852
methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate
CID 64673981
ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate
CID 135065748
1-[4-(aminomethyl)phenyl]-2-methoxyethanol
CID 43531479
methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate
CID 64676552
1-[4-(aminomethyl)phenyl]propan-1-ol
CID 22716491
methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63807676
N-[4-[2-[2-(4-acetamidophenyl)-2-hydroxyethyl]sulfonyl-1-hydroxyethyl]phenyl]acetamide
CID 86739754
methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate
CID 54323327
methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate
CID 64673783
methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate
CID 107778688
propan-2-yl 2-[4-(aminomethyl)phenyl]propanoate
CID 174916032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate?
The IUPAC name of methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate (CID 64696809) is methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate?
The canonical SMILES for methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate is COC(=O)CS(=O)(=O)CC(O)c1ccc(CN)cc1.
What is the InChIKey of methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate?
The InChIKey is XATRQMMRBYQOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-18-12(15)8-19(16,17)7-11(14)10-4-2-9(6-13)3-5-10/h2-5,11,14H,6-8,13H2,1H3.
What are the key properties of methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate?
methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate has a molecular weight of 287.34 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate is sourced from PubChem (CID 64696809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).