4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

C25H32FN7O2S — CID 168812917

About 4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (PubChem CID 168812917) has the molecular formula C25H32FN7O2S and a molecular weight of 513.64 g/mol. Its IUPAC name is 4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

Molecular Properties

• Compound Name: 4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
• PubChem CID: 168812917
• Molecular Formula: C25H32FN7O2S
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.23
• IUPAC Name: 4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
• SMILES: [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2[C@H](C)CC)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C25H32FN7O2S/c1-5-18(3)33-11-10-32(36(34,35)25-15-28-31(4)30-25)16-24(33)22-13-19(14-27)23(12-17(22)2)29-21-8-6-20(26)7-9-21/h6-9,12-15,18,24,27,29H,5,10-11,16H2,1-4H3/b27-14+/t18-,24-/m1/s1
• InChIKey: UGZMKMFBVZKHLK-DUGYDJJQSA-N
• XLogP: 3.85
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The IUPAC name of 4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (CID 168812917) is 4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

What is the SMILES notation for 4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The canonical SMILES for 4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2[C@H](C)CC)c(C)cc1Nc1ccc(F)cc1.

What is the InChIKey of 4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The InChIKey is UGZMKMFBVZKHLK-DUGYDJJQSA-N. The full InChI is InChI=1S/C25H32FN7O2S/c1-5-18(3)33-11-10-32(36(34,35)25-15-28-31(4)30-25)16-24(33)22-13-19(14-27)23(12-17(22)2)29-21-8-6-20(26)7-9-21/h6-9,12-15,18,24,27,29H,5,10-11,16H2,1-4H3/b27-14+/t18-,24-/m1/s1.

What are the key properties of 4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline has a molecular weight of 513.64 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is sourced from PubChem (CID 168812917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).