3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide

C18H18N2O4S — CID 25358778

About 3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide

3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide (PubChem CID 25358778) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide
• PubChem CID: 25358778
• Molecular Formula: C18H18N2O4S
• Molecular Weight: 358.42 g/mol
• Exact Mass: 358.10
• IUPAC Name: 3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide
• SMILES: CCOc1cc2c(cc1NS(=O)(=O)c1cccc(C#N)c1)O[C@H](C)C2
• InChI: InChI=1S/C18H18N2O4S/c1-3-23-18-9-14-7-12(2)24-17(14)10-16(18)20-25(21,22)15-6-4-5-13(8-15)11-19/h4-6,8-10,12,20H,3,7H2,1-2H3/t12-/m1/s1
• InChIKey: GCBHOEWFJWUEJW-GFCCVEGCSA-N
• XLogP: 3.08
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.42
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide?

The IUPAC name of 3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide (CID 25358778) is 3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide.

What is the SMILES notation for 3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide?

The canonical SMILES for 3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide is CCOc1cc2c(cc1NS(=O)(=O)c1cccc(C#N)c1)O[C@H](C)C2.

What is the InChIKey of 3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide?

The InChIKey is GCBHOEWFJWUEJW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-23-18-9-14-7-12(2)24-17(14)10-16(18)20-25(21,22)15-6-4-5-13(8-15)11-19/h4-6,8-10,12,20H,3,7H2,1-2H3/t12-/m1/s1.

What are the key properties of 3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide?

3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide is sourced from PubChem (CID 25358778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).