4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid

C44H37Br2F3N4O9S — CID 158536179

About 4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid

4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid (PubChem CID 158536179) has the molecular formula C44H37Br2F3N4O9S and a molecular weight of 1014.67 g/mol. Its IUPAC name is 4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
• PubChem CID: 158536179
• Molecular Formula: C44H37Br2F3N4O9S
• Molecular Weight: 1014.67 g/mol
• Exact Mass: 1012.06
• IUPAC Name: 4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
• SMILES: O=C(O)c1cc2c(Br)c(N3CCN(Cc4c(O)ccc5ccccc45)CC3)ccc2o1.O=C(O)c1cc2c(Br)c(N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)ccc2o1
• InChI: InChI=1S/C24H21BrN2O4.C20H16BrF3N2O5S/c25-23-17-13-22(24(29)30)31-21(17)8-6-19(23)27-11-9-26(10-12-27)14-18-16-4-2-1-3-15(16)5-7-20(18)28;21-18-12-11-16(19(27)28)31-15(12)6-5-14(18)25-7-9-26(10-8-25)32(29,30)17-4-2-1-3-13(17)20(22,23)24/h1-8,13,28H,9-12,14H2,(H,29,30);1-6,11H,7-10H2,(H,27,28)
• InChIKey: HNYWDFYLSBMNKB-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 168.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.67
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid?

The IUPAC name of 4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid (CID 158536179) is 4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid.

What is the SMILES notation for 4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid?

The canonical SMILES for 4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2c(Br)c(N3CCN(Cc4c(O)ccc5ccccc45)CC3)ccc2o1.O=C(O)c1cc2c(Br)c(N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)ccc2o1.

What is the InChIKey of 4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid?

The InChIKey is HNYWDFYLSBMNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4.C20H16BrF3N2O5S/c25-23-17-13-22(24(29)30)31-21(17)8-6-19(23)27-11-9-26(10-12-27)14-18-16-4-2-1-3-15(16)5-7-20(18)28;21-18-12-11-16(19(27)28)31-15(12)6-5-14(18)25-7-9-26(10-8-25)32(29,30)17-4-2-1-3-13(17)20(22,23)24/h1-8,13,28H,9-12,14H2,(H,29,30);1-6,11H,7-10H2,(H,27,28).

What are the key properties of 4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid?

4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid has a molecular weight of 1014.67 g/mol, XLogP of 9.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 158536179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).