N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide

C28H32ClN3O6S — CID 59045822

About N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide

N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 59045822) has the molecular formula C28H32ClN3O6S and a molecular weight of 574.10 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 59045822
• Molecular Formula: C28H32ClN3O6S
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.17
• IUPAC Name: N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)CC2=O)oc2ccccc12
• InChI: InChI=1S/C28H32ClN3O6S/c1-17(2)14-23(31-28(35)26-18(3)21-10-4-5-12-25(21)38-26)27(34)30-22-11-7-13-32(16-24(22)33)39(36,37)20-9-6-8-19(29)15-20/h4-6,8-10,12,15,17,22-23H,7,11,13-14,16H2,1-3H3,(H,30,34)(H,31,35)/t22-,23-/m0/s1
• InChIKey: AGSZJFBAGFYLQC-GOTSBHOMSA-N
• XLogP: 4.08
• TPSA: 125.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide (CID 59045822) is N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)CC2=O)oc2ccccc12.

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

The InChIKey is AGSZJFBAGFYLQC-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H32ClN3O6S/c1-17(2)14-23(31-28(35)26-18(3)21-10-4-5-12-25(21)38-26)27(34)30-22-11-7-13-32(16-24(22)33)39(36,37)20-9-6-8-19(29)15-20/h4-6,8-10,12,15,17,22-23H,7,11,13-14,16H2,1-3H3,(H,30,34)(H,31,35)/t22-,23-/m0/s1.

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

N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 574.10 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59045822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).