5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide

C26H24N2O6S — CID 25017844

About 5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide

5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide (PubChem CID 25017844) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
• PubChem CID: 25017844
• Molecular Formula: C26H24N2O6S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.14
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
• SMILES: O=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc3c(c2)OCO3)cc2c1OCC2
• InChI: InChI=1S/C26H24N2O6S/c29-14-20(10-19-13-27-22-4-2-1-3-21(19)22)28-35(30,31)25-12-18(9-17-7-8-32-26(17)25)16-5-6-23-24(11-16)34-15-33-23/h1-6,9,11-13,20,27-29H,7-8,10,14-15H2/t20-/m1/s1
• InChIKey: SOOZLVGNWYMJAZ-HXUWFJFHSA-N
• XLogP: 3.38
• TPSA: 109.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide (CID 25017844) is 5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide is O=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc3c(c2)OCO3)cc2c1OCC2.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?

The InChIKey is SOOZLVGNWYMJAZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24N2O6S/c29-14-20(10-19-13-27-22-4-2-1-3-21(19)22)28-35(30,31)25-12-18(9-17-7-8-32-26(17)25)16-5-6-23-24(11-16)34-15-33-23/h1-6,9,11-13,20,27-29H,7-8,10,14-15H2/t20-/m1/s1.

What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide?

5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide has a molecular weight of 492.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 25017844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).