2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide

C18H11Cl3F5N3O2S — CID 22205236

About 2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide

2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide (PubChem CID 22205236) has the molecular formula C18H11Cl3F5N3O2S and a molecular weight of 534.72 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide
• PubChem CID: 22205236
• Molecular Formula: C18H11Cl3F5N3O2S
• Molecular Weight: 534.72 g/mol
• Exact Mass: 532.96
• IUPAC Name: 2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide
• SMILES: Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C18H11Cl3F5N3O2S/c1-6-18(28-32(30,31)12-4-10(20)9(19)3-11(12)21)7(2)29(27-6)5-8-13(22)15(24)17(26)16(25)14(8)23/h3-4,28H,5H2,1-2H3
• InChIKey: LHTDNFSMGFUMAI-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide?

The IUPAC name of 2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide (CID 22205236) is 2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide.

What is the SMILES notation for 2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide?

The canonical SMILES for 2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of 2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide?

The InChIKey is LHTDNFSMGFUMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3F5N3O2S/c1-6-18(28-32(30,31)12-4-10(20)9(19)3-11(12)21)7(2)29(27-6)5-8-13(22)15(24)17(26)16(25)14(8)23/h3-4,28H,5H2,1-2H3.

What are the key properties of 2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide?

2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide has a molecular weight of 534.72 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-trichloro-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 22205236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).