2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide

C24H22N4O4S — CID 1098416

IUPAC2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(O)c(/N=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C24H22N4O4S/c1-16-7-11-18(12-8-16)25-22(29)15-28-21-6-4-3-5-20(21)23(24(28)30)26-27-33(31,32)19-13-9-17(2)10-14-19/h3-14,30H,15H2,1-2H3,(H,25,29)/b27-26+
InChIKeyWXEKJQZETAOJBS-CYYJNZCTSA-N
MW462.53 g/mol
LogP5.08
Rot. Bonds6

About 2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide

2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 1098416) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID1098416
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(O)c(/N=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C24H22N4O4S/c1-16-7-11-18(12-8-16)25-22(29)15-28-21-6-4-3-5-20(21)23(24(28)30)26-27-33(31,32)19-13-9-17(2)10-14-19/h3-14,30H,15H2,1-2H3,(H,25,29)/b27-26+
InChIKeyWXEKJQZETAOJBS-CYYJNZCTSA-N
XLogP5.08
TPSA113.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.08
H-Bond Donors ≤ 52
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 2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide (CID 1098416) is 2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(O)c(/N=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1.
What is the InChIKey of 2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is WXEKJQZETAOJBS-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-16-7-11-18(12-8-16)25-22(29)15-28-21-6-4-3-5-20(21)23(24(28)30)26-27-33(31,32)19-13-9-17(2)10-14-19/h3-14,30H,15H2,1-2H3,(H,25,29)/b27-26+.
What are the key properties of 2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide?
2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 462.53 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[(4-methylphenyl)sulfonyldiazenyl]indol-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1098416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).