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

C44H38N2O10S4 — CID 159559322

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

N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 159559322) has the molecular formula C44H38N2O10S4 and a molecular weight of 883.06 g/mol. Its IUPAC name is N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 159559322
• Molecular Formula: C44H38N2O10S4
• Molecular Weight: 883.06 g/mol
• Exact Mass: 882.14
• IUPAC Name: N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: O=S(=O)(NC(c1ccsc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2.O=S(=O)(NC(c1ccsc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/2C22H19NO5S2/c2*24-30(25,17-6-7-19-20(13-17)27-10-3-9-26-19)23-22(16-8-11-29-14-16)21-12-15-4-1-2-5-18(15)28-21/h2*1-2,4-8,11-14,22-23H,3,9-10H2
• InChIKey: MGKAIBLCLWZRKI-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 155.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.06
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 159559322) is N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

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

The canonical SMILES for N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(NC(c1ccsc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2.O=S(=O)(NC(c1ccsc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2.

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

The InChIKey is MGKAIBLCLWZRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19NO5S2/c2*24-30(25,17-6-7-19-20(13-17)27-10-3-9-26-19)23-22(16-8-11-29-14-16)21-12-15-4-1-2-5-18(15)28-21/h2*1-2,4-8,11-14,22-23H,3,9-10H2.

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

N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 883.06 g/mol, XLogP of 9.45, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-benzofuran-2-yl(thiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 159559322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).