4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H23F3N6O2S2 — CID 146450777

About 4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 146450777) has the molecular formula C20H23F3N6O2S2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 146450777
• Molecular Formula: C20H23F3N6O2S2
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.13
• IUPAC Name: 4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: CCNCCCNc1cc(F)ccc1CNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
• InChI: InChI=1S/C20H23F3N6O2S2/c1-2-24-6-3-7-25-17-8-14(21)5-4-13(17)11-26-18-9-16(23)19(10-15(18)22)33(30,31)29-20-27-12-28-32-20/h4-5,8-10,12,24-26H,2-3,6-7,11H2,1H3,(H,27,28,29)
• InChIKey: RWFUPZFYIUBZQQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 108.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 146450777) is 4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CCNCCCNc1cc(F)ccc1CNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F.

What is the InChIKey of 4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is RWFUPZFYIUBZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2S2/c1-2-24-6-3-7-25-17-8-14(21)5-4-13(17)11-26-18-9-16(23)19(10-15(18)22)33(30,31)29-20-27-12-28-32-20/h4-5,8-10,12,24-26H,2-3,6-7,11H2,1H3,(H,27,28,29).

What are the key properties of 4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 500.57 g/mol, XLogP of 3.78, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 146450777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).