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

C22H17ClN4O5S — CID 135924026

IUPAC3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)NCc4cccc(Cl)c4)cc23)c1
InChIInChI=1S/C22H17ClN4O5S/c23-15-5-1-3-13(9-15)12-24-33(31,32)17-7-8-19-18(11-17)20(21(28)25-19)27-26-16-6-2-4-14(10-16)22(29)30/h1-11,24-25,28H,12H2,(H,29,30)/b27-26+
InChIKeyMLRZEVYMCYUISW-CYYJNZCTSA-N
MW484.92 g/mol
LogP5.12
Rot. Bonds7

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

3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid (PubChem CID 135924026) has the molecular formula C22H17ClN4O5S and a molecular weight of 484.92 g/mol. Its IUPAC name is 3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid
PubChem CID135924026
Molecular FormulaC22H17ClN4O5S
Molecular Weight484.92 g/mol
Exact Mass484.06
IUPAC Name3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)NCc4cccc(Cl)c4)cc23)c1
InChIInChI=1S/C22H17ClN4O5S/c23-15-5-1-3-13(9-15)12-24-33(31,32)17-7-8-19-18(11-17)20(21(28)25-19)27-26-16-6-2-4-14(10-16)22(29)30/h1-11,24-25,28H,12H2,(H,29,30)/b27-26+
InChIKeyMLRZEVYMCYUISW-CYYJNZCTSA-N
XLogP5.12
TPSA144.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.92
LogP ≤ 55.12
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 3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid?
The IUPAC name of 3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid (CID 135924026) is 3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid is O=C(O)c1cccc(/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)NCc4cccc(Cl)c4)cc23)c1.
What is the InChIKey of 3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid?
The InChIKey is MLRZEVYMCYUISW-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H17ClN4O5S/c23-15-5-1-3-13(9-15)12-24-33(31,32)17-7-8-19-18(11-17)20(21(28)25-19)27-26-16-6-2-4-14(10-16)22(29)30/h1-11,24-25,28H,12H2,(H,29,30)/b27-26+.
What are the key properties of 3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid?
3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid has a molecular weight of 484.92 g/mol, XLogP of 5.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-chlorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135924026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).