N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C24H21NO5S2 — CID 90188298

About N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 90188298) has the molecular formula C24H21NO5S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 90188298
• Molecular Formula: C24H21NO5S2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.09
• IUPAC Name: N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: O=S(=O)(N[C@H](C1=CC=CCC1=S)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C24H21NO5S2/c26-32(27,17-10-11-20-21(15-17)29-13-5-12-28-20)25-24(18-7-2-4-9-23(18)31)22-14-16-6-1-3-8-19(16)30-22/h1-4,6-8,10-11,14-15,24-25H,5,9,12-13H2/t24-/m1/s1
• InChIKey: WRFFAJPWJJPAOQ-XMMPIXPASA-N
• XLogP: 4.87
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The IUPAC name of N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 90188298) is N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

What is the SMILES notation for N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The canonical SMILES for N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(N[C@H](C1=CC=CCC1=S)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2.

What is the InChIKey of N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The InChIKey is WRFFAJPWJJPAOQ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21NO5S2/c26-32(27,17-10-11-20-21(15-17)29-13-5-12-28-20)25-24(18-7-2-4-9-23(18)31)22-14-16-6-1-3-8-19(16)30-22/h1-4,6-8,10-11,14-15,24-25H,5,9,12-13H2/t24-/m1/s1.

What are the key properties of N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 467.57 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-1-benzofuran-2-yl-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 90188298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).