3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid

C27H27F3N2O7S — CID 67723017

About 3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid

3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 67723017) has the molecular formula C27H27F3N2O7S and a molecular weight of 580.58 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67723017
• Molecular Formula: C27H27F3N2O7S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.15
• IUPAC Name: 3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(N)cc2)c2ccc3c(c2)OCO3)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N2O5S.C2HF3O2/c1-16(2)18-5-10-21(11-6-18)33(29,30)27-25(28)22(13-17-3-8-20(26)9-4-17)19-7-12-23-24(14-19)32-15-31-23;3-2(4,5)1(6)7/h3-12,14,16,22H,13,15,26H2,1-2H3,(H,27,28);(H,6,7)
• InChIKey: FXCOMCLMSWJMEJ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 145.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid (CID 67723017) is 3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid is CC(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2ccc(N)cc2)c2ccc3c(c2)OCO3)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is FXCOMCLMSWJMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S.C2HF3O2/c1-16(2)18-5-10-21(11-6-18)33(29,30)27-25(28)22(13-17-3-8-20(26)9-4-17)19-7-12-23-24(14-19)32-15-31-23;3-2(4,5)1(6)7/h3-12,14,16,22H,13,15,26H2,1-2H3,(H,27,28);(H,6,7).

What are the key properties of 3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid?

3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminophenyl)-2-(1,3-benzodioxol-5-yl)-N-(4-propan-2-ylphenyl)sulfonylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67723017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).