2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid

C21H19Cl2NO7S — CID 58339387

About 2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid

2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid (PubChem CID 58339387) has the molecular formula C21H19Cl2NO7S and a molecular weight of 500.36 g/mol. Its IUPAC name is 2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
• PubChem CID: 58339387
• Molecular Formula: C21H19Cl2NO7S
• Molecular Weight: 500.36 g/mol
• Exact Mass: 499.03
• IUPAC Name: 2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
• SMILES: COc1ccc(Cl)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)C1=O
• InChI: InChI=1S/C21H19Cl2NO7S/c1-31-19-7-3-14(22)9-13(19)8-12-2-4-15(25)11-24(20(12)26)32(29,30)16-5-6-18(23)17(10-16)21(27)28/h3,5-7,9-10,12H,2,4,8,11H2,1H3,(H,27,28)
• InChIKey: JQTRYCBVLLJMOW-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.36
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid?

The IUPAC name of 2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid (CID 58339387) is 2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid.

What is the SMILES notation for 2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid?

The canonical SMILES for 2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid is COc1ccc(Cl)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)C1=O.

What is the InChIKey of 2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid?

The InChIKey is JQTRYCBVLLJMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO7S/c1-31-19-7-3-14(22)9-13(19)8-12-2-4-15(25)11-24(20(12)26)32(29,30)16-5-6-18(23)17(10-16)21(27)28/h3,5-7,9-10,12H,2,4,8,11H2,1H3,(H,27,28).

What are the key properties of 2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid?

2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid has a molecular weight of 500.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 58339387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).