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

C29H32FN5O4S — CID 68813530

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

4-[5-ethoxy-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide (PubChem CID 68813530) has the molecular formula C29H32FN5O4S and a molecular weight of 565.67 g/mol. Its IUPAC name is 4-[5-ethoxy-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-ethoxy-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
• PubChem CID: 68813530
• Molecular Formula: C29H32FN5O4S
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.22
• IUPAC Name: 4-[5-ethoxy-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(N(Cc2ncc(-c3ccccc3S(C)(=O)=O)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
• InChI: InChI=1S/C29H32FN5O4S/c1-5-38-21-14-24(28(30)25(15-21)39-18(2)3)35(20-12-10-19(11-13-20)29(31)32)17-27-33-16-23(34-27)22-8-6-7-9-26(22)40(4,36)37/h6-16,18H,5,17H2,1-4H3,(H3,31,32)(H,33,34)
• InChIKey: ZEIIMTPYCHJQIH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 134.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[5-ethoxy-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?

The IUPAC name of 4-[5-ethoxy-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide (CID 68813530) is 4-[5-ethoxy-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide.

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

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

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

The InChIKey is ZEIIMTPYCHJQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4S/c1-5-38-21-14-24(28(30)25(15-21)39-18(2)3)35(20-12-10-19(11-13-20)29(31)32)17-27-33-16-23(34-27)22-8-6-7-9-26(22)40(4,36)37/h6-16,18H,5,17H2,1-4H3,(H3,31,32)(H,33,34).

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

4-[5-ethoxy-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide has a molecular weight of 565.67 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-ethoxy-2-fluoro-N-[[5-(2-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide is sourced from PubChem (CID 68813530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).