methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate

C12H17NO6S — CID 114764729

IUPACmethyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1c(O)cccc1OC
InChIInChI=1S/C12H17NO6S/c1-18-10-6-3-5-9(14)12(10)13-20(16,17)8-4-7-11(15)19-2/h3,5-6,13-14H,4,7-8H2,1-2H3
InChIKeyQMBUSRZTJNPQAG-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.10
Rot. Bonds7

About methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate

methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate (PubChem CID 114764729) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate
PubChem CID114764729
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Namemethyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1c(O)cccc1OC
InChIInChI=1S/C12H17NO6S/c1-18-10-6-3-5-9(14)12(10)13-20(16,17)8-4-7-11(15)19-2/h3,5-6,13-14H,4,7-8H2,1-2H3
InChIKeyQMBUSRZTJNPQAG-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-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate
CID 107468233
1-cyano-N-(2-hydroxy-6-methoxyphenyl)methanesulfonamide
CID 114764782
methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
CID 102695904
1-cyclopropyl-N-(2-hydroxy-6-methoxyphenyl)methanesulfonamide
CID 114764767
methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate
CID 61457458
6-[(4-methoxy-4-oxobutyl)sulfonylamino]pyridine-2-carboxylic acid
CID 63643110
methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate
CID 61460208
methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate
CID 61460321
methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460153
methyl 4-[(3-formylphenyl)sulfamoyl]butanoate
CID 106913005

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate (CID 114764729) is methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1c(O)cccc1OC.
What is the InChIKey of methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate?
The InChIKey is QMBUSRZTJNPQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-18-10-6-3-5-9(14)12(10)13-20(16,17)8-4-7-11(15)19-2/h3,5-6,13-14H,4,7-8H2,1-2H3.
What are the key properties of methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate?
methyl 4-[(2-hydroxy-6-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-6-methoxyphenyl)sulfamoyl]butanoate is sourced from PubChem (CID 114764729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).