4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide

C17H11ClF5N3O2S — CID 19355289

IUPAC4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H11ClF5N3O2S/c18-11-5-1-9(2-6-11)13-14(10-3-7-12(8-4-10)29(24,27)28)25-26-15(13)16(19,20)17(21,22)23/h1-8H,(H,25,26)(H2,24,27,28)
InChIKeyKXMSEZZRLYNUEY-UHFFFAOYSA-N
MW451.80 g/mol
LogP4.70
Rot. Bonds4

About 4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide

4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355289) has the molecular formula C17H11ClF5N3O2S and a molecular weight of 451.80 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide
PubChem CID19355289
Molecular FormulaC17H11ClF5N3O2S
Molecular Weight451.80 g/mol
Exact Mass451.02
IUPAC Name4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H11ClF5N3O2S/c18-11-5-1-9(2-6-11)13-14(10-3-7-12(8-4-10)29(24,27)28)25-26-15(13)16(19,20)17(21,22)23/h1-8H,(H,25,26)(H2,24,27,28)
InChIKeyKXMSEZZRLYNUEY-UHFFFAOYSA-N
XLogP4.70
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.80
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide (CID 19355289) is 4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)C(F)(F)F)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The InChIKey is KXMSEZZRLYNUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF5N3O2S/c18-11-5-1-9(2-6-11)13-14(10-3-7-12(8-4-10)29(24,27)28)25-26-15(13)16(19,20)17(21,22)23/h1-8H,(H,25,26)(H2,24,27,28).
What are the key properties of 4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide has a molecular weight of 451.80 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).