4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C27H31F3N6O7S — CID 68652371

About 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 68652371) has the molecular formula C27H31F3N6O7S and a molecular weight of 640.64 g/mol. Its IUPAC name is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68652371
• Molecular Formula: C27H31F3N6O7S
• Molecular Weight: 640.64 g/mol
• Exact Mass: 640.19
• IUPAC Name: 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccccn2)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C25H30N6O5S.C2HF3O2/c1-4-35-21-15-18(10-13-20(21)36-16(2)3)23(29-19-11-8-17(9-12-19)24(26)27)25(32)30-31-37(33,34)22-7-5-6-14-28-22;3-2(4,5)1(6)7/h5-16,23,29,31H,4H2,1-3H3,(H3,26,27)(H,30,32);(H,6,7)
• InChIKey: GHBWBQDOYFXSEF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 205.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 68652371) is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccccn2)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

The InChIKey is GHBWBQDOYFXSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5S.C2HF3O2/c1-4-35-21-15-18(10-13-20(21)36-16(2)3)23(29-19-11-8-17(9-12-19)24(26)27)25(32)30-31-37(33,34)22-7-5-6-14-28-22;3-2(4,5)1(6)7/h5-16,23,29,31H,4H2,1-3H3,(H3,26,27)(H,30,32);(H,6,7).

What are the key properties of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 640.64 g/mol, XLogP of 3.35, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-(2-pyridin-2-ylsulfonylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68652371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).