1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane

C18H28N2O4S — CID 78860974

About 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane (PubChem CID 78860974) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

• Compound Name: 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane
• PubChem CID: 78860974
• Molecular Formula: C18H28N2O4S
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.18
• IUPAC Name: 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane
• SMILES: CCOc1cc2c(cc1CN1CCCN(S(C)(=O)=O)CC1)OC(C)C2
• InChI: InChI=1S/C18H28N2O4S/c1-4-23-17-11-15-10-14(2)24-18(15)12-16(17)13-19-6-5-7-20(9-8-19)25(3,21)22/h11-12,14H,4-10,13H2,1-3H3
• InChIKey: DAOVFHCJPSFRMF-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.50
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane?

The IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane (CID 78860974) is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane.

What is the SMILES notation for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane?

The canonical SMILES for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane is CCOc1cc2c(cc1CN1CCCN(S(C)(=O)=O)CC1)OC(C)C2.

What is the InChIKey of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane?

The InChIKey is DAOVFHCJPSFRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-4-23-17-11-15-10-14(2)24-18(15)12-16(17)13-19-6-5-7-20(9-8-19)25(3,21)22/h11-12,14H,4-10,13H2,1-3H3.

What are the key properties of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane?

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane has a molecular weight of 368.50 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 78860974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).