5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide

C25H20BrN5O5S3 — CID 5222632

About 5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide

5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide (PubChem CID 5222632) has the molecular formula C25H20BrN5O5S3 and a molecular weight of 646.57 g/mol. Its IUPAC name is 5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide
• PubChem CID: 5222632
• Molecular Formula: C25H20BrN5O5S3
• Molecular Weight: 646.57 g/mol
• Exact Mass: 644.98
• IUPAC Name: 5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide
• SMILES: COc1ccccc1NS(=O)(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)c1
• InChI: InChI=1S/C25H20BrN5O5S3/c1-36-21-12-5-4-11-20(21)30-38(32,33)17-8-6-7-16(15-17)27-24-25(29-19-10-3-2-9-18(19)28-24)31-39(34,35)23-14-13-22(26)37-23/h2-15,30H,1H3,(H,27,28)(H,29,31)
• InChIKey: CMQYJKNWPXQANZ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 139.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide?

The IUPAC name of 5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide (CID 5222632) is 5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide?

The canonical SMILES for 5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide is COc1ccccc1NS(=O)(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)c1.

What is the InChIKey of 5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide?

The InChIKey is CMQYJKNWPXQANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN5O5S3/c1-36-21-12-5-4-11-20(21)30-38(32,33)17-8-6-7-16(15-17)27-24-25(29-19-10-3-2-9-18(19)28-24)31-39(34,35)23-14-13-22(26)37-23/h2-15,30H,1H3,(H,27,28)(H,29,31).

What are the key properties of 5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide?

5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide has a molecular weight of 646.57 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 5222632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).