2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid

C13H15N3O4S — CID 136545524

IUPAC2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2ncc[nH]2)cc1
InChIInChI=1S/C13H15N3O4S/c1-13(2,11(17)18)9-3-5-10(6-4-9)16-21(19,20)12-14-7-8-15-12/h3-8,16H,1-2H3,(H,14,15)(H,17,18)
InChIKeyARBQDGJHLWCAJY-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.57
Rot. Bonds5

About 2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid

2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid (PubChem CID 136545524) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid
PubChem CID136545524
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2ncc[nH]2)cc1
InChIInChI=1S/C13H15N3O4S/c1-13(2,11(17)18)9-3-5-10(6-4-9)16-21(19,20)12-14-7-8-15-12/h3-8,16H,1-2H3,(H,14,15)(H,17,18)
InChIKeyARBQDGJHLWCAJY-UHFFFAOYSA-N
XLogP1.57
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid (CID 136545524) is 2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2ncc[nH]2)cc1.
What is the InChIKey of 2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is ARBQDGJHLWCAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-13(2,11(17)18)9-3-5-10(6-4-9)16-21(19,20)12-14-7-8-15-12/h3-8,16H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid?
2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-2-ylsulfonylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 136545524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).