4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid

C22H17FN4O5S — CID 135924017

IUPAC4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)NCc4ccc(F)cc4)cc23)cc1
InChIInChI=1S/C22H17FN4O5S/c23-15-5-1-13(2-6-15)12-24-33(31,32)17-9-10-19-18(11-17)20(21(28)25-19)27-26-16-7-3-14(4-8-16)22(29)30/h1-11,24-25,28H,12H2,(H,29,30)/b27-26+
InChIKeyBKUQGYUBMGYWRT-CYYJNZCTSA-N
MW468.47 g/mol
LogP4.60
Rot. Bonds7

About 4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid

4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid (PubChem CID 135924017) has the molecular formula C22H17FN4O5S and a molecular weight of 468.47 g/mol. Its IUPAC name is 4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid
PubChem CID135924017
Molecular FormulaC22H17FN4O5S
Molecular Weight468.47 g/mol
Exact Mass468.09
IUPAC Name4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)NCc4ccc(F)cc4)cc23)cc1
InChIInChI=1S/C22H17FN4O5S/c23-15-5-1-13(2-6-15)12-24-33(31,32)17-9-10-19-18(11-17)20(21(28)25-19)27-26-16-7-3-14(4-8-16)22(29)30/h1-11,24-25,28H,12H2,(H,29,30)/b27-26+
InChIKeyBKUQGYUBMGYWRT-CYYJNZCTSA-N
XLogP4.60
TPSA144.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid?
The IUPAC name of 4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid (CID 135924017) is 4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid is O=C(O)c1ccc(/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)NCc4ccc(F)cc4)cc23)cc1.
What is the InChIKey of 4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid?
The InChIKey is BKUQGYUBMGYWRT-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H17FN4O5S/c23-15-5-1-13(2-6-15)12-24-33(31,32)17-9-10-19-18(11-17)20(21(28)25-19)27-26-16-7-3-14(4-8-16)22(29)30/h1-11,24-25,28H,12H2,(H,29,30)/b27-26+.
What are the key properties of 4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid?
4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid has a molecular weight of 468.47 g/mol, XLogP of 4.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135924017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).