[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate

C23H28N4O6S — CID 25163153

About [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate

[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 25163153) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate
• PubChem CID: 25163153
• Molecular Formula: C23H28N4O6S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.17
• IUPAC Name: [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate
• SMILES: O=C(COC(=O)c1ccccc1NCCO)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
• InChI: InChI=1S/C23H28N4O6S/c28-15-14-24-20-7-4-3-6-19(20)23(30)33-16-22(29)26-17-9-11-18(12-10-17)34(31,32)27-21-8-2-1-5-13-25-21/h3-4,6-7,9-12,24,28H,1-2,5,8,13-16H2,(H,25,27)(H,26,29)
• InChIKey: BWCNXJSLYZDXLC-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 146.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate (CID 25163153) is [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate.

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

The canonical SMILES for [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate is O=C(COC(=O)c1ccccc1NCCO)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1.

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

The InChIKey is BWCNXJSLYZDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c28-15-14-24-20-7-4-3-6-19(20)23(30)33-16-22(29)26-17-9-11-18(12-10-17)34(31,32)27-21-8-2-1-5-13-25-21/h3-4,6-7,9-12,24,28H,1-2,5,8,13-16H2,(H,25,27)(H,26,29).

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

[2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 488.57 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 25163153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).