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

C24H20ClNO5S — CID 70818606

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

N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 70818606) has the molecular formula C24H20ClNO5S and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 70818606
• Molecular Formula: C24H20ClNO5S
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.08
• IUPAC Name: N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: O=S(=O)(N[C@H](c1cc2ccccc2o1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C24H20ClNO5S/c25-19-8-3-2-7-18(19)24(23-14-16-6-1-4-9-20(16)31-23)26-32(27,28)17-10-11-21-22(15-17)30-13-5-12-29-21/h1-4,6-11,14-15,24,26H,5,12-13H2/t24-/m0/s1
• InChIKey: PHIWVLWYGPATHV-DEOSSOPVSA-N
• XLogP: 5.32
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 70818606) is N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

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

The canonical SMILES for N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(N[C@H](c1cc2ccccc2o1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2.

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

The InChIKey is PHIWVLWYGPATHV-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20ClNO5S/c25-19-8-3-2-7-18(19)24(23-14-16-6-1-4-9-20(16)31-23)26-32(27,28)17-10-11-21-22(15-17)30-13-5-12-29-21/h1-4,6-11,14-15,24,26H,5,12-13H2/t24-/m0/s1.

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

N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 469.95 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-1-benzofuran-2-yl-(2-chlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 70818606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).