N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide

C28H30FN3O4S — CID 74438608

About N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide

N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide (PubChem CID 74438608) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide
• PubChem CID: 74438608
• Molecular Formula: C28H30FN3O4S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide
• SMILES: CS(=O)(=O)c1ccc(C=C(C(=O)NCCCCCC(=O)Nc2ccccc2N)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H30FN3O4S/c1-37(35,36)23-16-10-20(11-17-23)19-24(21-12-14-22(29)15-13-21)28(34)31-18-6-2-3-9-27(33)32-26-8-5-4-7-25(26)30/h4-5,7-8,10-17,19H,2-3,6,9,18,30H2,1H3,(H,31,34)(H,32,33)
• InChIKey: IFGFJVCIDWNZQF-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 118.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide?

The IUPAC name of N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide (CID 74438608) is N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide.

What is the SMILES notation for N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide?

The canonical SMILES for N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide is CS(=O)(=O)c1ccc(C=C(C(=O)NCCCCCC(=O)Nc2ccccc2N)c2ccc(F)cc2)cc1.

What is the InChIKey of N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide?

The InChIKey is IFGFJVCIDWNZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-37(35,36)23-16-10-20(11-17-23)19-24(21-12-14-22(29)15-13-21)28(34)31-18-6-2-3-9-27(33)32-26-8-5-4-7-25(26)30/h4-5,7-8,10-17,19H,2-3,6,9,18,30H2,1H3,(H,31,34)(H,32,33).

What are the key properties of N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide?

N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide has a molecular weight of 523.63 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-6-[[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]amino]hexanamide is sourced from PubChem (CID 74438608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).