methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate

C13H20N2O5S — CID 102931370

IUPACmethyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N(C)CC(C)(C)O
InChIInChI=1S/C13H20N2O5S/c1-13(2,17)8-15(3)21(18,19)11-7-9(14)5-6-10(11)12(16)20-4/h5-7,17H,8,14H2,1-4H3
InChIKeyINGRRXHZQYNYSA-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.45
Rot. Bonds5

About methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate

methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate (PubChem CID 102931370) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate
PubChem CID102931370
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Namemethyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N(C)CC(C)(C)O
InChIInChI=1S/C13H20N2O5S/c1-13(2,17)8-15(3)21(18,19)11-7-9(14)5-6-10(11)12(16)20-4/h5-7,17H,8,14H2,1-4H3
InChIKeyINGRRXHZQYNYSA-UHFFFAOYSA-N
XLogP0.45
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.45
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-[cyclobutylmethyl(methyl)sulfamoyl]benzoate
CID 102931206
methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate
CID 102930902
methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate
CID 102931695
methyl 4-amino-2-[methyl(pentan-2-yl)sulfamoyl]benzoate
CID 102930981
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
CID 65202048
methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876
methyl 4-amino-2-[cyclopropyl(prop-2-enyl)sulfamoyl]benzoate
CID 102931502
methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate
CID 102931597
4-amino-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930931
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 102931220
methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate
CID 102931641

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate (CID 102931370) is methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)N(C)CC(C)(C)O.
What is the InChIKey of methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate?
The InChIKey is INGRRXHZQYNYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-13(2,17)8-15(3)21(18,19)11-7-9(14)5-6-10(11)12(16)20-4/h5-7,17H,8,14H2,1-4H3.
What are the key properties of methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate?
methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate has a molecular weight of 316.38 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 102931370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).