4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

C26H30FN5O5S — CID 59495308

About 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495308) has the molecular formula C26H30FN5O5S and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
• PubChem CID: 59495308
• Molecular Formula: C26H30FN5O5S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.20
• IUPAC Name: 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2cccc(F)c2)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C26H30FN5O5S/c1-4-36-23-14-18(10-13-22(23)37-16(2)3)24(30-20-11-8-17(9-12-20)25(28)29)26(33)31-32-38(34,35)21-7-5-6-19(27)15-21/h5-16,24,30,32H,4H2,1-3H3,(H3,28,29)(H,31,33)
• InChIKey: AUJZYCCYJQYYLO-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 155.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (CID 59495308) is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2cccc(F)c2)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

The InChIKey is AUJZYCCYJQYYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-4-36-23-14-18(10-13-22(23)37-16(2)3)24(30-20-11-8-17(9-12-20)25(28)29)26(33)31-32-38(34,35)21-7-5-6-19(27)15-21/h5-16,24,30,32H,4H2,1-3H3,(H3,28,29)(H,31,33).

What are the key properties of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 543.62 g/mol, XLogP of 3.46, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).