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

C17H11ClF5N3O2S — CID 23209750

IUPACN-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nn1nc(C(F)(F)C(F)(F)F)cc1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H11ClF5N3O2S/c18-12-8-6-11(7-9-12)14-10-15(16(19,20)17(21,22)23)24-26(14)25-29(27,28)13-4-2-1-3-5-13/h1-10,25H
InChIKeyYYLRQSSTWMCGGY-UHFFFAOYSA-N
MW451.80 g/mol
LogP4.79
Rot. Bonds5

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

N-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 23209750) has the molecular formula C17H11ClF5N3O2S and a molecular weight of 451.80 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID23209750
Molecular FormulaC17H11ClF5N3O2S
Molecular Weight451.80 g/mol
Exact Mass451.02
IUPAC NameN-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nn1nc(C(F)(F)C(F)(F)F)cc1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H11ClF5N3O2S/c18-12-8-6-11(7-9-12)14-10-15(16(19,20)17(21,22)23)24-26(14)25-29(27,28)13-4-2-1-3-5-13/h1-10,25H
InChIKeyYYLRQSSTWMCGGY-UHFFFAOYSA-N
XLogP4.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.80
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide (CID 23209750) is N-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide is O=S(=O)(Nn1nc(C(F)(F)C(F)(F)F)cc1-c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is YYLRQSSTWMCGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF5N3O2S/c18-12-8-6-11(7-9-12)14-10-15(16(19,20)17(21,22)23)24-26(14)25-29(27,28)13-4-2-1-3-5-13/h1-10,25H.
What are the key properties of N-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide?
N-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 451.80 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 23209750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).