N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C25H22FNO5S — CID 66557135

About N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 66557135) has the molecular formula C25H22FNO5S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 66557135
• Molecular Formula: C25H22FNO5S
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.12
• IUPAC Name: N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: Cc1cc(F)ccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2o1
• InChI: InChI=1S/C25H22FNO5S/c1-16-13-18(26)7-9-20(16)25(24-14-17-5-2-3-6-21(17)32-24)27-33(28,29)19-8-10-22-23(15-19)31-12-4-11-30-22/h2-3,5-10,13-15,25,27H,4,11-12H2,1H3
• InChIKey: JVMZPBWIJITSMA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The IUPAC name of N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 66557135) is N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

What is the SMILES notation for N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The canonical SMILES for N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is Cc1cc(F)ccc1C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2o1.

What is the InChIKey of N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The InChIKey is JVMZPBWIJITSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO5S/c1-16-13-18(26)7-9-20(16)25(24-14-17-5-2-3-6-21(17)32-24)27-33(28,29)19-8-10-22-23(15-19)31-12-4-11-30-22/h2-3,5-10,13-15,25,27H,4,11-12H2,1H3.

What are the key properties of N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 467.52 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-benzofuran-2-yl-(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 66557135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).