methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate

C12H17NO5S — CID 65113818

IUPACmethyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(C)(C)O)cc1
InChIInChI=1S/C12H17NO5S/c1-12(2,15)8-13-19(16,17)10-6-4-9(5-7-10)11(14)18-3/h4-7,13,15H,8H2,1-3H3
InChIKeyDBIATESQLWNGOB-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.52
Rot. Bonds5

About methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate

methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate (PubChem CID 65113818) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
PubChem CID65113818
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(C)(C)O)cc1
InChIInChI=1S/C12H17NO5S/c1-12(2,15)8-13-19(16,17)10-6-4-9(5-7-10)11(14)18-3/h4-7,13,15H,8H2,1-3H3
InChIKeyDBIATESQLWNGOB-UHFFFAOYSA-N
XLogP0.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 65112797
methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
CID 60817086
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248
methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
CID 56541636
4-(chloromethyl)-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 69020554
methyl 4-(4-hydroxybutylsulfamoyl)benzoate
CID 106844012
methyl 4-(2-chloroprop-2-enylsulfamoyl)benzoate
CID 115638561
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
CID 115302902
methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
CID 103834428
methyl 4-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 26527056
methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 66170749

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate (CID 65113818) is methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCC(C)(C)O)cc1.
What is the InChIKey of methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate?
The InChIKey is DBIATESQLWNGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-12(2,15)8-13-19(16,17)10-6-4-9(5-7-10)11(14)18-3/h4-7,13,15H,8H2,1-3H3.
What are the key properties of methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate?
methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate has a molecular weight of 287.34 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate is sourced from PubChem (CID 65113818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).