methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate

C12H17NO6S — CID 102695904

IUPACmethyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1ccc(OC)cc1O
InChIInChI=1S/C12H17NO6S/c1-18-9-5-6-10(11(14)8-9)13-20(16,17)7-3-4-12(15)19-2/h5-6,8,13-14H,3-4,7H2,1-2H3
InChIKeyKZOVMEGDXCWCNY-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.10
Rot. Bonds7

About methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate

methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate (PubChem CID 102695904) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
PubChem CID102695904
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Namemethyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1ccc(OC)cc1O
InChIInChI=1S/C12H17NO6S/c1-18-9-5-6-10(11(14)8-9)13-20(16,17)7-3-4-12(15)19-2/h5-6,8,13-14H,3-4,7H2,1-2H3
InChIKeyKZOVMEGDXCWCNY-UHFFFAOYSA-N
XLogP1.10
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 107264897
methyl 3-[(4-fluoro-2-hydroxyphenyl)sulfamoyl]propanoate
CID 63675600
methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate
CID 61457341
methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate
CID 114764729
methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate
CID 61460295
methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate
CID 61460150
methyl 4-[(2-ethoxy-4-fluorophenyl)sulfamoyl]butanoate
CID 61460299
methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460153
methyl 4-[[(1R)-1-(4-methoxyphenyl)ethyl]sulfamoyl]butanoate
CID 81353565
4-methoxy-2-(pentylsulfonylamino)benzenesulfonamide
CID 119051423
methyl 2-[(2-hydroxy-4-methylphenyl)sulfamoyl]acetate
CID 54952049

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate (CID 102695904) is methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1ccc(OC)cc1O.
What is the InChIKey of methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate?
The InChIKey is KZOVMEGDXCWCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-18-9-5-6-10(11(14)8-9)13-20(16,17)7-3-4-12(15)19-2/h5-6,8,13-14H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate?
methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate has a molecular weight of 303.34 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate is sourced from PubChem (CID 102695904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).