methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate

C13H20N2O4S — CID 102930902

IUPACmethyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate
SMILESCCC(C)N(C)S(=O)(=O)c1cc(N)ccc1C(=O)OC
InChIInChI=1S/C13H20N2O4S/c1-5-9(2)15(3)20(17,18)12-8-10(14)6-7-11(12)13(16)19-4/h6-9H,5,14H2,1-4H3
InChIKeyCUKMQFWFJCZERI-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.47
Rot. Bonds5

About methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate

methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate (PubChem CID 102930902) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate
PubChem CID102930902
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate
SMILESCCC(C)N(C)S(=O)(=O)c1cc(N)ccc1C(=O)OC
InChIInChI=1S/C13H20N2O4S/c1-5-9(2)15(3)20(17,18)12-8-10(14)6-7-11(12)13(16)19-4/h6-9H,5,14H2,1-4H3
InChIKeyCUKMQFWFJCZERI-UHFFFAOYSA-N
XLogP1.47
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-[methyl(pentan-2-yl)sulfamoyl]benzoate
CID 102930981
methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate
CID 102931370
dimethyl 2-[1-aminopropan-2-yl(methyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 119982418
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate
CID 102931206
methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate
CID 102931695
methyl 4-amino-2-(4-methylpentan-2-ylsulfamoyl)benzoate
CID 102930924
methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate
CID 102931597
methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919416
methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate
CID 102931175
methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876
methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
CID 102930965

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate (CID 102930902) is methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate is CCC(C)N(C)S(=O)(=O)c1cc(N)ccc1C(=O)OC.
What is the InChIKey of methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate?
The InChIKey is CUKMQFWFJCZERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-5-9(2)15(3)20(17,18)12-8-10(14)6-7-11(12)13(16)19-4/h6-9H,5,14H2,1-4H3.
What are the key properties of methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate?
methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate has a molecular weight of 300.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 102930902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).