methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate

C12H17NO6S — CID 66170749

IUPACmethyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCC(C)(O)CO)c1
InChIInChI=1S/C12H17NO6S/c1-12(16,8-14)7-13-20(17,18)10-5-3-4-9(6-10)11(15)19-2/h3-6,13-14,16H,7-8H2,1-2H3
InChIKeyCHRBEINWFIBAQO-UHFFFAOYSA-N
MW303.34 g/mol
LogP-0.51
Rot. Bonds6

About methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate

methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate (PubChem CID 66170749) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate
PubChem CID66170749
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Namemethyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCC(C)(O)CO)c1
InChIInChI=1S/C12H17NO6S/c1-12(16,8-14)7-13-20(17,18)10-5-3-4-9(6-10)11(15)19-2/h3-6,13-14,16H,7-8H2,1-2H3
InChIKeyCHRBEINWFIBAQO-UHFFFAOYSA-N
XLogP-0.51
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate
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sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335
methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate
CID 115628671
methyl 3-[2-(N-methylanilino)ethylsulfamoyl]benzoate
CID 94612911
methyl 3-methylsulfonylbenzoate
CID 6432252
(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
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methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate (CID 66170749) is methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NCC(C)(O)CO)c1.
What is the InChIKey of methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate?
The InChIKey is CHRBEINWFIBAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-12(16,8-14)7-13-20(17,18)10-5-3-4-9(6-10)11(15)19-2/h3-6,13-14,16H,7-8H2,1-2H3.
What are the key properties of methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate?
methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate has a molecular weight of 303.34 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate is sourced from PubChem (CID 66170749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).