azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione

C27H28Cl2N2O7S — CID 66935108

About azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione

azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione (PubChem CID 66935108) has the molecular formula C27H28Cl2N2O7S and a molecular weight of 595.50 g/mol. Its IUPAC name is azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione.

Molecular Properties

• Compound Name: azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
• PubChem CID: 66935108
• Molecular Formula: C27H28Cl2N2O7S
• Molecular Weight: 595.50 g/mol
• Exact Mass: 594.10
• IUPAC Name: azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
• SMILES: COc1ccc(Cl)cc1CC1(C)CN2C(=O)CC2(S(=O)(=O)c2ccc(Cl)cc2)C1=O.O=C1CCNC(=O)CC1
• InChI: InChI=1S/C21H19Cl2NO5S.C6H9NO2/c1-20(10-13-9-15(23)5-8-17(13)29-2)12-24-18(25)11-21(24,19(20)26)30(27,28)16-6-3-14(22)4-7-16;8-5-1-2-6(9)7-4-3-5/h3-9H,10-12H2,1-2H3;1-4H2,(H,7,9)
• InChIKey: XCXREOHQIUBKDK-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 126.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione?

The IUPAC name of azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione (CID 66935108) is azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione.

What is the SMILES notation for azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione?

The canonical SMILES for azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione is COc1ccc(Cl)cc1CC1(C)CN2C(=O)CC2(S(=O)(=O)c2ccc(Cl)cc2)C1=O.O=C1CCNC(=O)CC1.

What is the InChIKey of azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione?

The InChIKey is XCXREOHQIUBKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO5S.C6H9NO2/c1-20(10-13-9-15(23)5-8-17(13)29-2)12-24-18(25)11-21(24,19(20)26)30(27,28)16-6-3-14(22)4-7-16;8-5-1-2-6(9)7-4-3-5/h3-9H,10-12H2,1-2H3;1-4H2,(H,7,9).

What are the key properties of azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione?

azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione has a molecular weight of 595.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azepane-2,5-dione;3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-3-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione is sourced from PubChem (CID 66935108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).