2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide

C24H30N2O5S — CID 53105383

About 2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide

2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide (PubChem CID 53105383) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide.

Molecular Properties

• Compound Name: 2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide
• PubChem CID: 53105383
• Molecular Formula: C24H30N2O5S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.19
• IUPAC Name: 2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide
• SMILES: Cc1ccc(CNS(=O)(=O)c2c(C)c(C)cc3c(C)c(C(=O)N4CCCCCC4)oc23)o1
• InChI: InChI=1S/C24H30N2O5S/c1-15-13-20-18(4)21(24(27)26-11-7-5-6-8-12-26)31-22(20)23(17(15)3)32(28,29)25-14-19-10-9-16(2)30-19/h9-10,13,25H,5-8,11-12,14H2,1-4H3
• InChIKey: OSERHAYJCWISRF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 92.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide?

The IUPAC name of 2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide (CID 53105383) is 2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide.

What is the SMILES notation for 2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide?

The canonical SMILES for 2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide is Cc1ccc(CNS(=O)(=O)c2c(C)c(C)cc3c(C)c(C(=O)N4CCCCCC4)oc23)o1.

What is the InChIKey of 2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide?

The InChIKey is OSERHAYJCWISRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-15-13-20-18(4)21(24(27)26-11-7-5-6-8-12-26)31-22(20)23(17(15)3)32(28,29)25-14-19-10-9-16(2)30-19/h9-10,13,25H,5-8,11-12,14H2,1-4H3.

What are the key properties of 2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide?

2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide has a molecular weight of 458.58 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 53105383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).