3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide

C25H17Br2N3O7S3 — CID 59106077

About 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide

3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide (PubChem CID 59106077) has the molecular formula C25H17Br2N3O7S3 and a molecular weight of 727.43 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide.

Molecular Properties

• Compound Name: 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide
• PubChem CID: 59106077
• Molecular Formula: C25H17Br2N3O7S3
• Molecular Weight: 727.43 g/mol
• Exact Mass: 724.86
• IUPAC Name: 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide
• SMILES: Cc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
• InChI: InChI=1S/C25H17Br2N3O7S3/c1-13-22(23(31)14-10-19(26)24(32)20(27)11-14)18-7-6-17(12-21(18)37-13)40(35,36)29-15-2-4-16(5-3-15)39(33,34)30-25-28-8-9-38-25/h2-12,29,32H,1H3,(H,28,30)
• InChIKey: NPFVKNFEOPWBBZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 155.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.43
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide?

The IUPAC name of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide (CID 59106077) is 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide.

What is the SMILES notation for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide?

The canonical SMILES for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide is Cc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.

What is the InChIKey of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide?

The InChIKey is NPFVKNFEOPWBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Br2N3O7S3/c1-13-22(23(31)14-10-19(26)24(32)20(27)11-14)18-7-6-17(12-21(18)37-13)40(35,36)29-15-2-4-16(5-3-15)39(33,34)30-25-28-8-9-38-25/h2-12,29,32H,1H3,(H,28,30).

What are the key properties of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide?

3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide has a molecular weight of 727.43 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide is sourced from PubChem (CID 59106077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).