3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C25H25F3N4O5S — CID 67366591

About 3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid

3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 67366591) has the molecular formula C25H25F3N4O5S and a molecular weight of 550.56 g/mol. Its IUPAC name is 3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67366591
• Molecular Formula: C25H25F3N4O5S
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.15
• IUPAC Name: 3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@@H](CNS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
• InChI: InChI=1S/C23H24N4O3S.C2HF3O2/c24-22(25)19-7-3-4-16(12-19)15-27-11-10-20(23(27)28)14-26-31(29,30)21-9-8-17-5-1-2-6-18(17)13-21;3-2(4,5)1(6)7/h1-9,12-13,20,26H,10-11,14-15H2,(H3,24,25);(H,6,7)/t20-;/m0./s1
• InChIKey: VEXVXIOGPAYZKE-BDQAORGHSA-N
• XLogP: 3.08
• TPSA: 153.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 67366591) is 3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1cccc(CN2CC[C@@H](CNS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1.

What is the InChIKey of 3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is VEXVXIOGPAYZKE-BDQAORGHSA-N. The full InChI is InChI=1S/C23H24N4O3S.C2HF3O2/c24-22(25)19-7-3-4-16(12-19)15-27-11-10-20(23(27)28)14-26-31(29,30)21-9-8-17-5-1-2-6-18(17)13-21;3-2(4,5)1(6)7/h1-9,12-13,20,26H,10-11,14-15H2,(H3,24,25);(H,6,7)/t20-;/m0./s1.

What are the key properties of 3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 550.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67366591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).