N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid

C48H40BBrF4N2O10S2 — CID 157212324

About N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid

N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid (PubChem CID 157212324) has the molecular formula C48H40BBrF4N2O10S2 and a molecular weight of 1035.69 g/mol. Its IUPAC name is N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid.

Molecular Properties

• Compound Name: N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid
• PubChem CID: 157212324
• Molecular Formula: C48H40BBrF4N2O10S2
• Molecular Weight: 1035.69 g/mol
• Exact Mass: 1034.13
• IUPAC Name: N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid
• SMILES: O=C1Cc2c(-c3cccc(O)c3)cc(NS(=O)(=O)c3ccc(F)cc3F)cc2C12CCC2.O=C1Cc2c(Br)cc(NS(=O)(=O)c3ccc(F)cc3F)cc2C12CCC2.OB(O)c1cccc(O)c1
• InChI: InChI=1S/C24H19F2NO4S.C18H14BrF2NO3S.C6H7BO3/c25-15-5-6-22(21(26)10-15)32(30,31)27-16-11-18(14-3-1-4-17(28)9-14)19-13-23(29)24(7-2-8-24)20(19)12-16;19-14-8-11(7-13-12(14)9-17(23)18(13)4-1-5-18)22-26(24,25)16-3-2-10(20)6-15(16)21;8-6-3-1-2-5(4-6)7(9)10/h1,3-6,9-12,27-28H,2,7-8,13H2;2-3,6-8,22H,1,4-5,9H2;1-4,8-10H
• InChIKey: ASAJBNSZAXRXOG-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 207.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.69
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid?

The IUPAC name of N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid (CID 157212324) is N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid.

What is the SMILES notation for N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid?

The canonical SMILES for N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid is O=C1Cc2c(-c3cccc(O)c3)cc(NS(=O)(=O)c3ccc(F)cc3F)cc2C12CCC2.O=C1Cc2c(Br)cc(NS(=O)(=O)c3ccc(F)cc3F)cc2C12CCC2.OB(O)c1cccc(O)c1.

What is the InChIKey of N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid?

The InChIKey is ASAJBNSZAXRXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO4S.C18H14BrF2NO3S.C6H7BO3/c25-15-5-6-22(21(26)10-15)32(30,31)27-16-11-18(14-3-1-4-17(28)9-14)19-13-23(29)24(7-2-8-24)20(19)12-16;19-14-8-11(7-13-12(14)9-17(23)18(13)4-1-5-18)22-26(24,25)16-3-2-10(20)6-15(16)21;8-6-3-1-2-5(4-6)7(9)10/h1,3-6,9-12,27-28H,2,7-8,13H2;2-3,6-8,22H,1,4-5,9H2;1-4,8-10H.

What are the key properties of N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid?

N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid has a molecular weight of 1035.69 g/mol, XLogP of 7.83, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-bromo-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-2,4-difluorobenzenesulfonamide;2,4-difluoro-N-[7-(3-hydroxyphenyl)-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide;(3-hydroxyphenyl)boronic acid is sourced from PubChem (CID 157212324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).