2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide

C18H15Cl3FN3O2S — CID 22202034

About 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide

2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide (PubChem CID 22202034) has the molecular formula C18H15Cl3FN3O2S and a molecular weight of 462.76 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
• PubChem CID: 22202034
• Molecular Formula: C18H15Cl3FN3O2S
• Molecular Weight: 462.76 g/mol
• Exact Mass: 460.99
• IUPAC Name: 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
• SMILES: Cc1nn(Cc2ccc(F)cc2)c(C)c1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C18H15Cl3FN3O2S/c1-10-18(11(2)25(23-10)9-12-3-5-13(22)6-4-12)24-28(26,27)17-8-15(20)14(19)7-16(17)21/h3-8,24H,9H2,1-2H3
• InChIKey: KCDJRXRTROWYQZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.76
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide?

The IUPAC name of 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide (CID 22202034) is 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide.

What is the SMILES notation for 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide?

The canonical SMILES for 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide?

The InChIKey is KCDJRXRTROWYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3FN3O2S/c1-10-18(11(2)25(23-10)9-12-3-5-13(22)6-4-12)24-28(26,27)17-8-15(20)14(19)7-16(17)21/h3-8,24H,9H2,1-2H3.

What are the key properties of 2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide?

2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide has a molecular weight of 462.76 g/mol, XLogP of 5.45, 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-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 22202034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).