methyl 3-(tert-butylsulfamoylmethyl)benzoate

C13H19NO4S — CID 62065364

IUPACmethyl 3-(tert-butylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C13H19NO4S/c1-13(2,3)14-19(16,17)9-10-6-5-7-11(8-10)12(15)18-4/h5-8,14H,9H2,1-4H3
InChIKeyLTRIILPTIKIZBS-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.69
Rot. Bonds4

About methyl 3-(tert-butylsulfamoylmethyl)benzoate

methyl 3-(tert-butylsulfamoylmethyl)benzoate (PubChem CID 62065364) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 3-(tert-butylsulfamoylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(tert-butylsulfamoylmethyl)benzoate
PubChem CID62065364
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 3-(tert-butylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C13H19NO4S/c1-13(2,3)14-19(16,17)9-10-6-5-7-11(8-10)12(15)18-4/h5-8,14H,9H2,1-4H3
InChIKeyLTRIILPTIKIZBS-UHFFFAOYSA-N
XLogP1.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
CID 115992108
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate
CID 79378388
methyl 3-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoylmethyl)benzoate
CID 43597483
methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate
CID 115755172
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid
CID 43362298

Frequently Asked Questions

What is the IUPAC name of methyl 3-(tert-butylsulfamoylmethyl)benzoate?
The IUPAC name of methyl 3-(tert-butylsulfamoylmethyl)benzoate (CID 62065364) is methyl 3-(tert-butylsulfamoylmethyl)benzoate.
What is the SMILES notation for methyl 3-(tert-butylsulfamoylmethyl)benzoate?
The canonical SMILES for methyl 3-(tert-butylsulfamoylmethyl)benzoate is COC(=O)c1cccc(CS(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of methyl 3-(tert-butylsulfamoylmethyl)benzoate?
The InChIKey is LTRIILPTIKIZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2,3)14-19(16,17)9-10-6-5-7-11(8-10)12(15)18-4/h5-8,14H,9H2,1-4H3.
What are the key properties of methyl 3-(tert-butylsulfamoylmethyl)benzoate?
methyl 3-(tert-butylsulfamoylmethyl)benzoate has a molecular weight of 285.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(tert-butylsulfamoylmethyl)benzoate is sourced from PubChem (CID 62065364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).