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

C27H34F3N3O6S — CID 146061993

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

1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146061993) has the molecular formula C27H34F3N3O6S and a molecular weight of 585.65 g/mol. Its IUPAC name is 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146061993
• Molecular Formula: C27H34F3N3O6S
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.21
• IUPAC Name: 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCCN4CCOCC4)CC3)cc2)c(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N3O4S.C2HF3O2/c1-19-4-9-23(20(2)18-19)33(30,31)27-22-7-5-21(6-8-22)25(10-11-25)24(29)26-12-3-13-28-14-16-32-17-15-28;3-2(4,5)1(6)7/h4-9,18,27H,3,10-17H2,1-2H3,(H,26,29);(H,6,7)
• InChIKey: NMURFWPHTHZTEB-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146061993) is 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCCN4CCOCC4)CC3)cc2)c(C)c1.O=C(O)C(F)(F)F.

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

The InChIKey is NMURFWPHTHZTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S.C2HF3O2/c1-19-4-9-23(20(2)18-19)33(30,31)27-22-7-5-21(6-8-22)25(10-11-25)24(29)26-12-3-13-28-14-16-32-17-15-28;3-2(4,5)1(6)7/h4-9,18,27H,3,10-17H2,1-2H3,(H,26,29);(H,6,7).

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

1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 585.65 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).