N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide

C29H22BrClN4O4S — CID 137107402

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 137107402) has the molecular formula C29H22BrClN4O4S and a molecular weight of 637.94 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 137107402
• Molecular Formula: C29H22BrClN4O4S
• Molecular Weight: 637.94 g/mol
• Exact Mass: 636.02
• IUPAC Name: N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1
• InChI: InChI=1S/C29H22BrClN4O4S/c1-18-6-13-22(14-7-18)40(38,39)35(17-19-8-11-21(31)12-9-19)26-5-3-2-4-23(26)28(36)34-33-27-24-16-20(30)10-15-25(24)32-29(27)37/h2-16,32,37H,17H2,1H3/b34-33+
• InChIKey: PKHVQMINIKAAGV-JEIPZWNWSA-N
• XLogP: 7.92
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.94
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide (CID 137107402) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1.

What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is PKHVQMINIKAAGV-JEIPZWNWSA-N. The full InChI is InChI=1S/C29H22BrClN4O4S/c1-18-6-13-22(14-7-18)40(38,39)35(17-19-8-11-21(31)12-9-19)26-5-3-2-4-23(26)28(36)34-33-27-24-16-20(30)10-15-25(24)32-29(27)37/h2-16,32,37H,17H2,1H3/b34-33+.

What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide?

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 637.94 g/mol, XLogP of 7.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 137107402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).