4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid

C12H17NO5S — CID 113449953

IUPAC4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
SMILESCC(C)OCCNS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO5S/c1-9(2)18-8-7-13-19(16,17)11-5-3-10(4-6-11)12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKeyKLGARVQJHGZFBP-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.09
Rot. Bonds7

About 4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid

4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid (PubChem CID 113449953) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
PubChem CID113449953
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
SMILESCC(C)OCCNS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO5S/c1-9(2)18-8-7-13-19(16,17)11-5-3-10(4-6-11)12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKeyKLGARVQJHGZFBP-UHFFFAOYSA-N
XLogP1.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588284
4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 110418282
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759141
4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104759938
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
4-hydroxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106011750
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
4-[2-[2-methoxyethyl(methyl)amino]ethylsulfamoyl]benzoic acid
CID 62843991
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
3-[(4-fluorophenyl)sulfonylamino]-N-(3-propan-2-yloxypropyl)propanamide
CID 17192279
4-(2-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 60915127
4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79149174

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid?
The IUPAC name of 4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid (CID 113449953) is 4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid is CC(C)OCCNS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid?
The InChIKey is KLGARVQJHGZFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9(2)18-8-7-13-19(16,17)11-5-3-10(4-6-11)12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid?
4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 113449953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).