3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid

C13H20N2O4S — CID 81471421

IUPAC3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H20N2O4S/c1-4-5-9(2)15(3)20(18,19)12-7-6-10(13(16)17)8-11(12)14/h6-9H,4-5,14H2,1-3H3,(H,16,17)
InChIKeyMXUXAMBAVUZNHW-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.78
Rot. Bonds6

About 3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid

3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid (PubChem CID 81471421) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
PubChem CID81471421
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H20N2O4S/c1-4-5-9(2)15(3)20(18,19)12-7-6-10(13(16)17)8-11(12)14/h6-9H,4-5,14H2,1-3H3,(H,16,17)
InChIKeyMXUXAMBAVUZNHW-UHFFFAOYSA-N
XLogP1.78
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 81471352
3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 81470891
3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid
CID 81471129
3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 81471119
2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572044
methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
CID 61115645
4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43571742
5-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 65206521
4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102694697
4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656578
4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695383
4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656563

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid (CID 81471421) is 3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid is CCCC(C)N(C)S(=O)(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is MXUXAMBAVUZNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-5-9(2)15(3)20(18,19)12-7-6-10(13(16)17)8-11(12)14/h6-9H,4-5,14H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid?
3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81471421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).