N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide

C29H34FN3O8S — CID 69313139

About N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide

N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide (PubChem CID 69313139) has the molecular formula C29H34FN3O8S and a molecular weight of 603.67 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide
• PubChem CID: 69313139
• Molecular Formula: C29H34FN3O8S
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.21
• IUPAC Name: N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide
• SMILES: COc1cc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCCN(S(=O)(=O)c4ccccc4F)CC3=O)oc2cc1OC
• InChI: InChI=1S/C29H34FN3O8S/c1-17(2)12-21(32-29(36)26-14-18-13-24(39-3)25(40-4)15-23(18)41-26)28(35)31-20-9-7-11-33(16-22(20)34)42(37,38)27-10-6-5-8-19(27)30/h5-6,8,10,13-15,17,20-21H,7,9,11-12,16H2,1-4H3,(H,31,35)(H,32,36)/t20?,21-/m0/s1
• InChIKey: MAQPTCWZYVKWIK-LBAQZLPGSA-N
• XLogP: 3.27
• TPSA: 144.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide (CID 69313139) is N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide is COc1cc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCCN(S(=O)(=O)c4ccccc4F)CC3=O)oc2cc1OC.

What is the InChIKey of N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide?

The InChIKey is MAQPTCWZYVKWIK-LBAQZLPGSA-N. The full InChI is InChI=1S/C29H34FN3O8S/c1-17(2)12-21(32-29(36)26-14-18-13-24(39-3)25(40-4)15-23(18)41-26)28(35)31-20-9-7-11-33(16-22(20)34)42(37,38)27-10-6-5-8-19(27)30/h5-6,8,10,13-15,17,20-21H,7,9,11-12,16H2,1-4H3,(H,31,35)(H,32,36)/t20?,21-/m0/s1.

What are the key properties of N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide?

N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide has a molecular weight of 603.67 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69313139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).