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

C50H46N2O10S2 — CID 160921799

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

N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 160921799) has the molecular formula C50H46N2O10S2 and a molecular weight of 899.06 g/mol. Its IUPAC name is N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 160921799
• Molecular Formula: C50H46N2O10S2
• Molecular Weight: 899.06 g/mol
• Exact Mass: 898.26
• IUPAC Name: N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: Cc1ccccc1[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2o1.Cc1ccccc1[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2o1
• InChI: InChI=1S/2C25H23NO5S/c2*1-17-7-2-4-9-20(17)25(24-15-18-8-3-5-10-21(18)31-24)26-32(27,28)19-11-12-22-23(16-19)30-14-6-13-29-22/h2*2-5,7-12,15-16,25-26H,6,13-14H2,1H3/t2*25-/m10/s1
• InChIKey: SSDAWDLHYQUJHH-XMVNQWBZSA-N
• XLogP: 9.94
• TPSA: 155.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.06
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 160921799) is N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

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

The canonical SMILES for N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is Cc1ccccc1[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2o1.Cc1ccccc1[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc2o1.

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

The InChIKey is SSDAWDLHYQUJHH-XMVNQWBZSA-N. The full InChI is InChI=1S/2C25H23NO5S/c2*1-17-7-2-4-9-20(17)25(24-15-18-8-3-5-10-21(18)31-24)26-32(27,28)19-11-12-22-23(16-19)30-14-6-13-29-22/h2*2-5,7-12,15-16,25-26H,6,13-14H2,1H3/t2*25-/m10/s1.

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

N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 899.06 g/mol, XLogP of 9.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;N-[(R)-1-benzofuran-2-yl-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 160921799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).