methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate

C12H16N2O5S — CID 107212697

IUPACmethyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N1CC(C)(O)C1
InChIInChI=1S/C12H16N2O5S/c1-12(16)6-14(7-12)20(17,18)10-5-8(13)3-4-9(10)11(15)19-2/h3-5,16H,6-7,13H2,1-2H3
InChIKeyQETHBNBIJIWBAQ-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.19
Rot. Bonds3

About methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate

methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate (PubChem CID 107212697) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate
PubChem CID107212697
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Namemethyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N1CC(C)(O)C1
InChIInChI=1S/C12H16N2O5S/c1-12(16)6-14(7-12)20(17,18)10-5-8(13)3-4-9(10)11(15)19-2/h3-5,16H,6-7,13H2,1-2H3
InChIKeyQETHBNBIJIWBAQ-UHFFFAOYSA-N
XLogP-0.19
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.19
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

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methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate
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methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate
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methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate
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methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate
CID 107213225
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluorobenzoate
CID 120779192
methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
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4-amino-2-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
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methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
CID 102930965

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate (CID 107212697) is methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)N1CC(C)(O)C1.
What is the InChIKey of methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate?
The InChIKey is QETHBNBIJIWBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-12(16)6-14(7-12)20(17,18)10-5-8(13)3-4-9(10)11(15)19-2/h3-5,16H,6-7,13H2,1-2H3.
What are the key properties of methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate?
methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate has a molecular weight of 300.34 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 107212697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).