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

C16H10Cl4FN3O2S — CID 22204243

IUPAC2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H10Cl4FN3O2S/c17-10-2-1-3-14(21)9(10)8-24-5-4-16(22-24)23-27(25,26)15-7-12(19)11(18)6-13(15)20/h1-7H,8H2,(H,22,23)
InChIKeyLPOAEZSTCXQLTL-UHFFFAOYSA-N
MW469.15 g/mol
LogP5.48
Rot. Bonds5

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

2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide (PubChem CID 22204243) has the molecular formula C16H10Cl4FN3O2S and a molecular weight of 469.15 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
PubChem CID22204243
Molecular FormulaC16H10Cl4FN3O2S
Molecular Weight469.15 g/mol
Exact Mass466.92
IUPAC Name2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H10Cl4FN3O2S/c17-10-2-1-3-14(21)9(10)8-24-5-4-16(22-24)23-27(25,26)15-7-12(19)11(18)6-13(15)20/h1-7H,8H2,(H,22,23)
InChIKeyLPOAEZSTCXQLTL-UHFFFAOYSA-N
XLogP5.48
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.15
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide (CID 22204243) is 2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide is O=S(=O)(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The InChIKey is LPOAEZSTCXQLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4FN3O2S/c17-10-2-1-3-14(21)9(10)8-24-5-4-16(22-24)23-27(25,26)15-7-12(19)11(18)6-13(15)20/h1-7H,8H2,(H,22,23).
What are the key properties of 2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide has a molecular weight of 469.15 g/mol, XLogP of 5.48, 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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22204243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).