3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol

C26H34FN7O3S — CID 168813349

About 3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol

3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol (PubChem CID 168813349) has the molecular formula C26H34FN7O3S and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol
• PubChem CID: 168813349
• Molecular Formula: C26H34FN7O3S
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.24
• IUPAC Name: 3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol
• SMILES: [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CC(C)(C)CO)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C26H34FN7O3S/c1-18-11-23(30-21-7-5-20(27)6-8-21)19(13-28)12-22(18)24-15-34(10-9-33(24)16-26(2,3)17-35)38(36,37)25-14-29-32(4)31-25/h5-8,11-14,24,28,30,35H,9-10,15-17H2,1-4H3/b28-13+/t24-/m0/s1
• InChIKey: XHXSLXRCIYVFIO-BDWZVBCLSA-N
• XLogP: 3.07
• TPSA: 127.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol?

The IUPAC name of 3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol (CID 168813349) is 3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol.

What is the SMILES notation for 3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol?

The canonical SMILES for 3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol is [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CC(C)(C)CO)c(C)cc1Nc1ccc(F)cc1.

What is the InChIKey of 3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol?

The InChIKey is XHXSLXRCIYVFIO-BDWZVBCLSA-N. The full InChI is InChI=1S/C26H34FN7O3S/c1-18-11-23(30-21-7-5-20(27)6-8-21)19(13-28)12-22(18)24-15-34(10-9-33(24)16-26(2,3)17-35)38(36,37)25-14-29-32(4)31-25/h5-8,11-14,24,28,30,35H,9-10,15-17H2,1-4H3/b28-13+/t24-/m0/s1.

What are the key properties of 3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol?

3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 543.67 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 168813349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).