N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide

C30H22ClF7N2O4S — CID 22275659

About N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide

N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 22275659) has the molecular formula C30H22ClF7N2O4S and a molecular weight of 675.02 g/mol. Its IUPAC name is N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 22275659
• Molecular Formula: C30H22ClF7N2O4S
• Molecular Weight: 675.02 g/mol
• Exact Mass: 674.09
• IUPAC Name: N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: CC(c1ccccc1OCCCNC(=O)c1c(F)c(F)c(F)c(F)c1F)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H22ClF7N2O4S/c1-16(40(22-15-18(32)9-12-21(22)33)45(42,43)19-10-7-17(31)8-11-19)20-5-2-3-6-23(20)44-14-4-13-39-30(41)24-25(34)27(36)29(38)28(37)26(24)35/h2-3,5-12,15-16H,4,13-14H2,1H3,(H,39,41)
• InChIKey: NYPDMCWWQGPRQQ-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.02
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide (CID 22275659) is N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide.

What is the SMILES notation for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide?

The canonical SMILES for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide is CC(c1ccccc1OCCCNC(=O)c1c(F)c(F)c(F)c(F)c1F)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]-2,3,4,5,6-pentafluorobenzamide?

The InChIKey is NYPDMCWWQGPRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF7N2O4S/c1-16(40(22-15-18(32)9-12-21(22)33)45(42,43)19-10-7-17(31)8-11-19)20-5-2-3-6-23(20)44-14-4-13-39-30(41)24-25(34)27(36)29(38)28(37)26(24)35/h2-3,5-12,15-16H,4,13-14H2,1H3,(H,39,41).

What are the key properties of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide?

N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 675.02 g/mol, XLogP of 7.47, 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]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 22275659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).