2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid

C19H22N2O7S — CID 10159244

IUPAC2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C19H22N2O7S/c1-10(2)21-29(26,27)16-9-14(5-6-15(16)22)28-17-11(3)7-13(8-12(17)4)20-18(23)19(24)25/h5-10,21-22H,1-4H3,(H,20,23)(H,24,25)
InChIKeyAMOJNAIYBWABHL-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.51
Rot. Bonds6

About 2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid

2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (PubChem CID 10159244) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
PubChem CID10159244
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C19H22N2O7S/c1-10(2)21-29(26,27)16-9-14(5-6-15(16)22)28-17-11(3)7-13(8-12(17)4)20-18(23)19(24)25/h5-10,21-22H,1-4H3,(H,20,23)(H,24,25)
InChIKeyAMOJNAIYBWABHL-UHFFFAOYSA-N
XLogP2.51
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid (CID 10159244) is 2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(S(=O)(=O)NC(C)C)c1.
What is the InChIKey of 2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
The InChIKey is AMOJNAIYBWABHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-10(2)21-29(26,27)16-9-14(5-6-15(16)22)28-17-11(3)7-13(8-12(17)4)20-18(23)19(24)25/h5-10,21-22H,1-4H3,(H,20,23)(H,24,25).
What are the key properties of 2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid?
2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid has a molecular weight of 422.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 10159244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).