4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

C29H32ClN3O5S — CID 67196062

About 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide (PubChem CID 67196062) has the molecular formula C29H32ClN3O5S and a molecular weight of 570.11 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• PubChem CID: 67196062
• Molecular Formula: C29H32ClN3O5S
• Molecular Weight: 570.11 g/mol
• Exact Mass: 569.18
• IUPAC Name: 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• SMILES: COc1ccc([C@@H](C)NC(=O)c2ccc(CN([C@@H]3CCCCNC3=O)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1
• InChI: InChI=1S/C29H32ClN3O5S/c1-20(22-10-14-25(38-2)15-11-22)32-28(34)23-8-6-21(7-9-23)19-33(27-5-3-4-18-31-29(27)35)39(36,37)26-16-12-24(30)13-17-26/h6-17,20,27H,3-5,18-19H2,1-2H3,(H,31,35)(H,32,34)/t20-,27-/m1/s1
• InChIKey: OKGHOISAVXULIS-NFQMXDRXSA-N
• XLogP: 4.70
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.11
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide?

The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide (CID 67196062) is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide.

What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide?

The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide is COc1ccc([C@@H](C)NC(=O)c2ccc(CN([C@@H]3CCCCNC3=O)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1.

What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide?

The InChIKey is OKGHOISAVXULIS-NFQMXDRXSA-N. The full InChI is InChI=1S/C29H32ClN3O5S/c1-20(22-10-14-25(38-2)15-11-22)32-28(34)23-8-6-21(7-9-23)19-33(27-5-3-4-18-31-29(27)35)39(36,37)26-16-12-24(30)13-17-26/h6-17,20,27H,3-5,18-19H2,1-2H3,(H,31,35)(H,32,34)/t20-,27-/m1/s1.

What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide?

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide has a molecular weight of 570.11 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 67196062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).