methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate

C13H20N2O5S — CID 102931175

IUPACmethyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate
SMILESCOCC(C)CNS(=O)(=O)c1cc(N)ccc1C(=O)OC
InChIInChI=1S/C13H20N2O5S/c1-9(8-19-2)7-15-21(17,18)12-6-10(14)4-5-11(12)13(16)20-3/h4-6,9,15H,7-8,14H2,1-3H3
InChIKeyWKDKMGCUTVDIMK-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.62
Rot. Bonds7

About methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate

methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate (PubChem CID 102931175) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate
PubChem CID102931175
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Namemethyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate
SMILESCOCC(C)CNS(=O)(=O)c1cc(N)ccc1C(=O)OC
InChIInChI=1S/C13H20N2O5S/c1-9(8-19-2)7-15-21(17,18)12-6-10(14)4-5-11(12)13(16)20-3/h4-6,9,15H,7-8,14H2,1-3H3
InChIKeyWKDKMGCUTVDIMK-UHFFFAOYSA-N
XLogP0.62
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
methyl 4-amino-2-(2-methylsulfinylpropylsulfamoyl)benzoate
CID 102931650
methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate
CID 102931236
methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876
methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
CID 102930963
methyl 4-amino-2-(4-methylpentan-2-ylsulfamoyl)benzoate
CID 102930924
methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
CID 102930965
methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate
CID 102931018
methyl 4-amino-2-(3-ethoxypropylsulfamoyl)benzoate
CID 102930814
methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate
CID 102931597
methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate
CID 102931641
4-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
CID 106242617

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate (CID 102931175) is methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate is COCC(C)CNS(=O)(=O)c1cc(N)ccc1C(=O)OC.
What is the InChIKey of methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate?
The InChIKey is WKDKMGCUTVDIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-9(8-19-2)7-15-21(17,18)12-6-10(14)4-5-11(12)13(16)20-3/h4-6,9,15H,7-8,14H2,1-3H3.
What are the key properties of methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate?
methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate has a molecular weight of 316.38 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate is sourced from PubChem (CID 102931175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).