N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

C23H18BrClN4O5S — CID 137043579

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 137043579) has the molecular formula C23H18BrClN4O5S and a molecular weight of 577.84 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
• PubChem CID: 137043579
• Molecular Formula: C23H18BrClN4O5S
• Molecular Weight: 577.84 g/mol
• Exact Mass: 575.99
• IUPAC Name: N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C23H18BrClN4O5S/c1-34-17-6-8-18(9-7-17)35(32,33)29(16-4-2-3-15(25)12-16)13-21(30)27-28-22-19-11-14(24)5-10-20(19)26-23(22)31/h2-12,26,31H,13H2,1H3/b28-27+
• InChIKey: HIIOMNALWMJHBJ-BYYHNAKLSA-N
• XLogP: 5.80
• TPSA: 124.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.84
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 137043579) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c2cccc(Cl)c2)cc1.

What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?

The InChIKey is HIIOMNALWMJHBJ-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H18BrClN4O5S/c1-34-17-6-8-18(9-7-17)35(32,33)29(16-4-2-3-15(25)12-16)13-21(30)27-28-22-19-11-14(24)5-10-20(19)26-23(22)31/h2-12,26,31H,13H2,1H3/b28-27+.

What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 577.84 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 137043579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).