methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate

C14H22N2O4S — CID 102931597

IUPACmethyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NC(C)C(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-9(14(2,3)4)16-21(18,19)12-8-10(15)6-7-11(12)13(17)20-5/h6-9,16H,15H2,1-5H3
InChIKeyCWSIUQMIRKPFKK-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.77
Rot. Bonds4

About methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate

methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate (PubChem CID 102931597) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate
PubChem CID102931597
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NC(C)C(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-9(14(2,3)4)16-21(18,19)12-8-10(15)6-7-11(12)13(17)20-5/h6-9,16H,15H2,1-5H3
InChIKeyCWSIUQMIRKPFKK-UHFFFAOYSA-N
XLogP1.77
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
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-(4-methylpentan-2-ylsulfamoyl)benzoate
CID 102930924
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate
CID 102931641
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
methyl 4-amino-2-(2-methylsulfinylpropylsulfamoyl)benzoate
CID 102931650
4-amino-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 113457653
methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
CID 102930963
methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate
CID 102930902
methyl 4-amino-2-[(4-methyl-1H-pyrazol-5-yl)sulfamoyl]benzoate
CID 102931590
methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate
CID 102931018

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate (CID 102931597) is methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)NC(C)C(C)(C)C.
What is the InChIKey of methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate?
The InChIKey is CWSIUQMIRKPFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-9(14(2,3)4)16-21(18,19)12-8-10(15)6-7-11(12)13(17)20-5/h6-9,16H,15H2,1-5H3.
What are the key properties of methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate?
methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate has a molecular weight of 314.41 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 102931597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).