methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate

C12H17NO5S — CID 43507226

IUPACmethyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(C(C)O)cc1
InChIInChI=1S/C12H17NO5S/c1-9(14)10-4-6-11(7-5-10)19(16,17)13(2)8-12(15)18-3/h4-7,9,14H,8H2,1-3H3
InChIKeyGSAIPAPIEGUHLD-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.53
Rot. Bonds5

About methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate

methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate (PubChem CID 43507226) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate
PubChem CID43507226
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(C(C)O)cc1
InChIInChI=1S/C12H17NO5S/c1-9(14)10-4-6-11(7-5-10)19(16,17)13(2)8-12(15)18-3/h4-7,9,14H,8H2,1-3H3
InChIKeyGSAIPAPIEGUHLD-UHFFFAOYSA-N
XLogP0.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
3-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106917610
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
N-butyl-4-(1-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43507359
methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate
CID 43258543
2-[(2-amino-2-oxoethyl)-[4-(1-hydroxyethyl)phenyl]sulfonylamino]acetamide
CID 62923168
methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate
CID 29277374
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 28633736
N-(2-hydroxypropyl)-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 55060830
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 133165854
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 125059760

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate (CID 43507226) is methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1ccc(C(C)O)cc1.
What is the InChIKey of methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate?
The InChIKey is GSAIPAPIEGUHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9(14)10-4-6-11(7-5-10)19(16,17)13(2)8-12(15)18-3/h4-7,9,14H,8H2,1-3H3.
What are the key properties of methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate?
methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate has a molecular weight of 287.34 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]acetate is sourced from PubChem (CID 43507226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).