5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C28H34N4O7S — CID 21036424

About 5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 21036424) has the molecular formula C28H34N4O7S and a molecular weight of 570.67 g/mol. Its IUPAC name is 5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 21036424
• Molecular Formula: C28H34N4O7S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.21
• IUPAC Name: 5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: COc1ccc2oc(C(=O)NC(CC(C)C)C(=O)NC3CC(C)CN(S(=O)(=O)c4ccccn4)CC3=O)cc2c1
• InChI: InChI=1S/C28H34N4O7S/c1-17(2)11-22(31-28(35)25-14-19-13-20(38-4)8-9-24(19)39-25)27(34)30-21-12-18(3)15-32(16-23(21)33)40(36,37)26-7-5-6-10-29-26/h5-10,13-14,17-18,21-22H,11-12,15-16H2,1-4H3,(H,30,34)(H,31,35)
• InChIKey: SWLUYNCBZBOISE-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 147.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 21036424) is 5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)NC(CC(C)C)C(=O)NC3CC(C)CN(S(=O)(=O)c4ccccn4)CC3=O)cc2c1.

What is the InChIKey of 5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is SWLUYNCBZBOISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O7S/c1-17(2)11-22(31-28(35)25-14-19-13-20(38-4)8-9-24(19)39-25)27(34)30-21-12-18(3)15-32(16-23(21)33)40(36,37)26-7-5-6-10-29-26/h5-10,13-14,17-18,21-22H,11-12,15-16H2,1-4H3,(H,30,34)(H,31,35).

What are the key properties of 5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-N-[4-methyl-1-[(6-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21036424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).