4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide

C28H30FN5O3S — CID 68816324

About 4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide

4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide (PubChem CID 68816324) has the molecular formula C28H30FN5O3S and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide
• PubChem CID: 68816324
• Molecular Formula: C28H30FN5O3S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.21
• IUPAC Name: 4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(N(Cc2ncc(-c3ccccc3S(C)(=O)=O)[nH]2)c2cc(CC)cc(OCC)c2F)cc1
• InChI: InChI=1S/C28H30FN5O3S/c1-4-18-14-23(27(29)24(15-18)37-5-2)34(20-12-10-19(11-13-20)28(30)31)17-26-32-16-22(33-26)21-8-6-7-9-25(21)38(3,35)36/h6-16H,4-5,17H2,1-3H3,(H3,30,31)(H,32,33)
• InChIKey: CKLBIBHWWYAOLA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 125.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide?

The IUPAC name of 4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide (CID 68816324) is 4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide.

What is the SMILES notation for 4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide?

The canonical SMILES for 4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(Cc2ncc(-c3ccccc3S(C)(=O)=O)[nH]2)c2cc(CC)cc(OCC)c2F)cc1.

What is the InChIKey of 4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide?

The InChIKey is CKLBIBHWWYAOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3S/c1-4-18-14-23(27(29)24(15-18)37-5-2)34(20-12-10-19(11-13-20)28(30)31)17-26-32-16-22(33-26)21-8-6-7-9-25(21)38(3,35)36/h6-16H,4-5,17H2,1-3H3,(H3,30,31)(H,32,33).

What are the key properties of 4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide?

4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide has a molecular weight of 535.65 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-ethoxy-5-ethyl-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]anilino]benzenecarboximidamide is sourced from PubChem (CID 68816324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).