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

C24H30N4O7S2 — CID 4301054

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

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 4301054) has the molecular formula C24H30N4O7S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

• Compound Name: [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
• PubChem CID: 4301054
• Molecular Formula: C24H30N4O7S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.16
• IUPAC Name: [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
• SMILES: Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1C
• InChI: InChI=1S/C24H30N4O7S2/c1-17-10-11-21(13-18(17)2)36(31,32)26-15-24(30)35-16-23(29)27-19-7-6-8-20(14-19)37(33,34)28-22-9-4-3-5-12-25-22/h6-8,10-11,13-14,26H,3-5,9,12,15-16H2,1-2H3,(H,25,28)(H,27,29)
• InChIKey: UOKNRPBZRQRPQO-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 160.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(3,4-dimethylphenyl)sulfonylamino]acetate?

The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 4301054) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

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

The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1C.

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

The InChIKey is UOKNRPBZRQRPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7S2/c1-17-10-11-21(13-18(17)2)36(31,32)26-15-24(30)35-16-23(29)27-19-7-6-8-20(14-19)37(33,34)28-22-9-4-3-5-12-25-22/h6-8,10-11,13-14,26H,3-5,9,12,15-16H2,1-2H3,(H,25,28)(H,27,29).

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

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 550.66 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 4301054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).