1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C29H31F3N2O6S — CID 146062286

About 1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062286) has the molecular formula C29H31F3N2O6S and a molecular weight of 592.64 g/mol. Its IUPAC name is 1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146062286
• Molecular Formula: C29H31F3N2O6S
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.19
• IUPAC Name: 1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCCc4ccccc4)CC3)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H30N2O4S.C2HF3O2/c1-2-33-24-14-16-25(17-15-24)34(31,32)29-23-12-10-22(11-13-23)27(18-19-27)26(30)28-20-6-9-21-7-4-3-5-8-21;3-2(4,5)1(6)7/h3-5,7-8,10-17,29H,2,6,9,18-20H2,1H3,(H,28,30);(H,6,7)
• InChIKey: LKFAPOTVRUAHHE-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062286) is 1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CCOc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCCc4ccccc4)CC3)cc2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is LKFAPOTVRUAHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S.C2HF3O2/c1-2-33-24-14-16-25(17-15-24)34(31,32)29-23-12-10-22(11-13-23)27(18-19-27)26(30)28-20-6-9-21-7-4-3-5-8-21;3-2(4,5)1(6)7/h3-5,7-8,10-17,29H,2,6,9,18-20H2,1H3,(H,28,30);(H,6,7).

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

1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.64 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).