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

C17H18BrNO4S — CID 25358861

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

3-bromo-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide (PubChem CID 25358861) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is 3-bromo-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-bromo-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide
• PubChem CID: 25358861
• Molecular Formula: C17H18BrNO4S
• Molecular Weight: 412.31 g/mol
• Exact Mass: 411.01
• IUPAC Name: 3-bromo-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide
• SMILES: CCOc1cc2c(cc1NS(=O)(=O)c1cccc(Br)c1)O[C@H](C)C2
• InChI: InChI=1S/C17H18BrNO4S/c1-3-22-17-8-12-7-11(2)23-16(12)10-15(17)19-24(20,21)14-6-4-5-13(18)9-14/h4-6,8-11,19H,3,7H2,1-2H3/t11-/m1/s1
• InChIKey: HKFPGRNVNBMECG-LLVKDONJSA-N
• XLogP: 3.97
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.31
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide (CID 25358861) is 3-bromo-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide.

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

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

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

The InChIKey is HKFPGRNVNBMECG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-3-22-17-8-12-7-11(2)23-16(12)10-15(17)19-24(20,21)14-6-4-5-13(18)9-14/h4-6,8-11,19H,3,7H2,1-2H3/t11-/m1/s1.

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

3-bromo-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide has a molecular weight of 412.31 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide is sourced from PubChem (CID 25358861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).