methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate

C12H15NO4S — CID 114616574

IUPACmethyl 3-(2-methylprop-2-enylsulfamoyl)benzoate
SMILESC=C(C)CNS(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C12H15NO4S/c1-9(2)8-13-18(15,16)11-6-4-5-10(7-11)12(14)17-3/h4-7,13H,1,8H2,2-3H3
InChIKeyZOYRTHTWXWDREP-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.33
Rot. Bonds5

About methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate

methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate (PubChem CID 114616574) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methylprop-2-enylsulfamoyl)benzoate
PubChem CID114616574
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 3-(2-methylprop-2-enylsulfamoyl)benzoate
SMILESC=C(C)CNS(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C12H15NO4S/c1-9(2)8-13-18(15,16)11-6-4-5-10(7-11)12(14)17-3/h4-7,13H,1,8H2,2-3H3
InChIKeyZOYRTHTWXWDREP-UHFFFAOYSA-N
XLogP1.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
3-acetyl-N-(2-chloroprop-2-enyl)benzenesulfonamide
CID 115638669
methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335
methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate
CID 65113181
methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 66170749
methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate
CID 115628671
methyl 3-methylsulfonylbenzoate
CID 6432252
(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
CID 104933997
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate?
The IUPAC name of methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate (CID 114616574) is methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate is C=C(C)CNS(=O)(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate?
The InChIKey is ZOYRTHTWXWDREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9(2)8-13-18(15,16)11-6-4-5-10(7-11)12(14)17-3/h4-7,13H,1,8H2,2-3H3.
What are the key properties of methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate?
methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate has a molecular weight of 269.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 114616574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).