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

C22H16ClFN4O5S — CID 135924018

IUPAC3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)NCc4ccc(F)c(Cl)c4)cc23)c1
InChIInChI=1S/C22H16ClFN4O5S/c23-17-8-12(4-6-18(17)24)11-25-34(32,33)15-5-7-19-16(10-15)20(21(29)26-19)28-27-14-3-1-2-13(9-14)22(30)31/h1-10,25-26,29H,11H2,(H,30,31)/b28-27+
InChIKeyMCVQMKDGYFIMQI-BYYHNAKLSA-N
MW502.91 g/mol
LogP5.26
Rot. Bonds7

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

3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid (PubChem CID 135924018) has the molecular formula C22H16ClFN4O5S and a molecular weight of 502.91 g/mol. Its IUPAC name is 3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid
PubChem CID135924018
Molecular FormulaC22H16ClFN4O5S
Molecular Weight502.91 g/mol
Exact Mass502.05
IUPAC Name3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid
SMILESO=C(O)c1cccc(/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)NCc4ccc(F)c(Cl)c4)cc23)c1
InChIInChI=1S/C22H16ClFN4O5S/c23-17-8-12(4-6-18(17)24)11-25-34(32,33)15-5-7-19-16(10-15)20(21(29)26-19)28-27-14-3-1-2-13(9-14)22(30)31/h1-10,25-26,29H,11H2,(H,30,31)/b28-27+
InChIKeyMCVQMKDGYFIMQI-BYYHNAKLSA-N
XLogP5.26
TPSA144.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.91
LogP ≤ 55.26
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-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid?
The IUPAC name of 3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid (CID 135924018) is 3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid is O=C(O)c1cccc(/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)NCc4ccc(F)c(Cl)c4)cc23)c1.
What is the InChIKey of 3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid?
The InChIKey is MCVQMKDGYFIMQI-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H16ClFN4O5S/c23-17-8-12(4-6-18(17)24)11-25-34(32,33)15-5-7-19-16(10-15)20(21(29)26-19)28-27-14-3-1-2-13(9-14)22(30)31/h1-10,25-26,29H,11H2,(H,30,31)/b28-27+.
What are the key properties of 3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid?
3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid has a molecular weight of 502.91 g/mol, XLogP of 5.26, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135924018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).