1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C26H32F3N3O7S — CID 146062005

About 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062005) has the molecular formula C26H32F3N3O7S and a molecular weight of 587.62 g/mol. Its IUPAC name is 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146062005
• Molecular Formula: C26H32F3N3O7S
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.19
• IUPAC Name: 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCCN4CCOCC4)CC3)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H31N3O5S.C2HF3O2/c1-31-21-4-2-5-22(18-21)33(29,30)26-20-8-6-19(7-9-20)24(10-11-24)23(28)25-12-3-13-27-14-16-32-17-15-27;3-2(4,5)1(6)7/h2,4-9,18,26H,3,10-17H2,1H3,(H,25,28);(H,6,7)
• InChIKey: LEDSGJDFTKBMCW-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062005) is 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCCN4CCOCC4)CC3)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is LEDSGJDFTKBMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S.C2HF3O2/c1-31-21-4-2-5-22(18-21)33(29,30)26-20-8-6-19(7-9-20)24(10-11-24)23(28)25-12-3-13-27-14-16-32-17-15-27;3-2(4,5)1(6)7/h2,4-9,18,26H,3,10-17H2,1H3,(H,25,28);(H,6,7).

What are the key properties of 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.62 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).