[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C23H31N3O5S — CID 4591220

About [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 4591220) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

• Compound Name: [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
• PubChem CID: 4591220
• Molecular Formula: C23H31N3O5S
• Molecular Weight: 461.58 g/mol
• Exact Mass: 461.20
• IUPAC Name: [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
• SMILES: O=C(COC(=O)CC1CC2CCC1C2)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
• InChI: InChI=1S/C23H31N3O5S/c27-22(15-31-23(28)13-18-12-16-8-9-17(18)11-16)25-19-5-4-6-20(14-19)32(29,30)26-21-7-2-1-3-10-24-21/h4-6,14,16-18H,1-3,7-13,15H2,(H,24,26)(H,25,27)
• InChIKey: JMKBYCXKJJPTSS-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 113.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.58
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?

The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 4591220) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?

The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is O=C(COC(=O)CC1CC2CCC1C2)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.

What is the InChIKey of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?

The InChIKey is JMKBYCXKJJPTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c27-22(15-31-23(28)13-18-12-16-8-9-17(18)11-16)25-19-5-4-6-20(14-19)32(29,30)26-21-7-2-1-3-10-24-21/h4-6,14,16-18H,1-3,7-13,15H2,(H,24,26)(H,25,27).

What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 461.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 4591220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).