methyl 5-amino-2-(propylsulfamoyl)benzoate

C11H16N2O4S — CID 113402800

IUPACmethyl 5-amino-2-(propylsulfamoyl)benzoate
SMILESCCCNS(=O)(=O)c1ccc(N)cc1C(=O)OC
InChIInChI=1S/C11H16N2O4S/c1-3-6-13-18(15,16)10-5-4-8(12)7-9(10)11(14)17-2/h4-5,7,13H,3,6,12H2,1-2H3
InChIKeyNRBFGLHZXBTKGP-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.74
Rot. Bonds5

About methyl 5-amino-2-(propylsulfamoyl)benzoate

methyl 5-amino-2-(propylsulfamoyl)benzoate (PubChem CID 113402800) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 5-amino-2-(propylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(propylsulfamoyl)benzoate
PubChem CID113402800
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 5-amino-2-(propylsulfamoyl)benzoate
SMILESCCCNS(=O)(=O)c1ccc(N)cc1C(=O)OC
InChIInChI=1S/C11H16N2O4S/c1-3-6-13-18(15,16)10-5-4-8(12)7-9(10)11(14)17-2/h4-5,7,13H,3,6,12H2,1-2H3
InChIKeyNRBFGLHZXBTKGP-UHFFFAOYSA-N
XLogP0.74
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.74
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-(2-sulfamoylethylsulfamoyl)benzoate
CID 102930963
methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
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 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate
CID 116646350
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
5-amino-2-[(3-hydroxy-4-methoxybutyl)sulfamoyl]benzoic acid
CID 106242569
5-amino-2-bromo-N-propylbenzenesulfonamide
CID 65202371
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433
methyl 3-[(4-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665942

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(propylsulfamoyl)benzoate?
The IUPAC name of methyl 5-amino-2-(propylsulfamoyl)benzoate (CID 113402800) is methyl 5-amino-2-(propylsulfamoyl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(propylsulfamoyl)benzoate?
The canonical SMILES for methyl 5-amino-2-(propylsulfamoyl)benzoate is CCCNS(=O)(=O)c1ccc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-2-(propylsulfamoyl)benzoate?
The InChIKey is NRBFGLHZXBTKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-3-6-13-18(15,16)10-5-4-8(12)7-9(10)11(14)17-2/h4-5,7,13H,3,6,12H2,1-2H3.
What are the key properties of methyl 5-amino-2-(propylsulfamoyl)benzoate?
methyl 5-amino-2-(propylsulfamoyl)benzoate has a molecular weight of 272.33 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(propylsulfamoyl)benzoate is sourced from PubChem (CID 113402800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).