N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide

C30H25ClF4N2O4S — CID 22275386

About N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide

N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide (PubChem CID 22275386) has the molecular formula C30H25ClF4N2O4S and a molecular weight of 621.05 g/mol. Its IUPAC name is N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide
• PubChem CID: 22275386
• Molecular Formula: C30H25ClF4N2O4S
• Molecular Weight: 621.05 g/mol
• Exact Mass: 620.12
• IUPAC Name: N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide
• SMILES: CC(c1ccccc1OCCCNC(=O)c1cc(F)ccc1F)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H25ClF4N2O4S/c1-19(37(28-18-22(33)10-14-27(28)35)42(39,40)23-11-7-20(31)8-12-23)24-5-2-3-6-29(24)41-16-4-15-36-30(38)25-17-21(32)9-13-26(25)34/h2-3,5-14,17-19H,4,15-16H2,1H3,(H,36,38)
• InChIKey: JTUMJPQLCPYUQG-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.05
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide?

The IUPAC name of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide (CID 22275386) is N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide.

What is the SMILES notation for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide?

The canonical SMILES for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide is CC(c1ccccc1OCCCNC(=O)c1cc(F)ccc1F)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide?

The InChIKey is JTUMJPQLCPYUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF4N2O4S/c1-19(37(28-18-22(33)10-14-27(28)35)42(39,40)23-11-7-20(31)8-12-23)24-5-2-3-6-29(24)41-16-4-15-36-30(38)25-17-21(32)9-13-26(25)34/h2-3,5-14,17-19H,4,15-16H2,1H3,(H,36,38).

What are the key properties of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide?

N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide has a molecular weight of 621.05 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide is sourced from PubChem (CID 22275386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).