4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid

C13H20N2O5S — CID 106348020

IUPAC4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
SMILESCC(C)C(CCO)NS(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-8(2)11(5-6-16)15-21(19,20)12-7-9(14)3-4-10(12)13(17)18/h3-4,7-8,11,15-16H,5-6,14H2,1-2H3,(H,17,18)
InChIKeyDHACMIBWAVTBID-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.65
Rot. Bonds7

About 4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid

4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid (PubChem CID 106348020) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
PubChem CID106348020
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
SMILESCC(C)C(CCO)NS(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-8(2)11(5-6-16)15-21(19,20)12-7-9(14)3-4-10(12)13(17)18/h3-4,7-8,11,15-16H,5-6,14H2,1-2H3,(H,17,18)
InChIKeyDHACMIBWAVTBID-UHFFFAOYSA-N
XLogP0.65
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.65
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

4-amino-2-bromo-N-(1-hydroxy-4-methylpentan-3-yl)benzenesulfonamide
CID 106347954
4-amino-2-(1-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 102930934
5-amino-N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dimethylbenzenesulfonamide
CID 106348013
5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid
CID 106348559
3-amino-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzamide
CID 106347953
3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
CID 106348582
4-amino-2-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]benzoic acid
CID 102930936
5-amino-2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79247723
4-amino-2-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930917
4-amino-2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248195
5-amino-2-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248425
4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 102931085

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid (CID 106348020) is 4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid is CC(C)C(CCO)NS(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid?
The InChIKey is DHACMIBWAVTBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-8(2)11(5-6-16)15-21(19,20)12-7-9(14)3-4-10(12)13(17)18/h3-4,7-8,11,15-16H,5-6,14H2,1-2H3,(H,17,18).
What are the key properties of 4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid?
4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 106348020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).