3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid

C13H20N2O5S — CID 106181236

IUPAC3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCC(C)(O)C(C)(C)NS(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H20N2O5S/c1-12(2,13(3,4)18)15-21(19,20)10-6-5-8(11(16)17)7-9(10)14/h5-7,15,18H,14H2,1-4H3,(H,16,17)
InChIKeyYUKMCOALJNHMIA-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.79
Rot. Bonds5

About 3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid

3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid (PubChem CID 106181236) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
PubChem CID106181236
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCC(C)(O)C(C)(C)NS(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H20N2O5S/c1-12(2,13(3,4)18)15-21(19,20)10-6-5-8(11(16)17)7-9(10)14/h5-7,15,18H,14H2,1-4H3,(H,16,17)
InChIKeyYUKMCOALJNHMIA-UHFFFAOYSA-N
XLogP0.79
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 81471410
3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 104758551
3-amino-4-[(4-bromophenyl)sulfamoyl]benzoic acid
CID 81452961
3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 113303512
3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 81470891
3-amino-4-(cyclobutylsulfamoyl)benzoic acid
CID 81471279
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
CID 102694397
3-amino-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
CID 81471487
3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid
CID 81470981
5-amino-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methylbenzenesulfonamide
CID 106181343
3-amino-4-[(2-methylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 81470825
3-amino-4-(thiophen-3-ylsulfamoyl)benzoic acid
CID 81471366

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid (CID 106181236) is 3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid is CC(C)(O)C(C)(C)NS(=O)(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is YUKMCOALJNHMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-12(2,13(3,4)18)15-21(19,20)10-6-5-8(11(16)17)7-9(10)14/h5-7,15,18H,14H2,1-4H3,(H,16,17).
What are the key properties of 3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid?
3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 106181236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).