2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide

C21H18F5N3O2S — CID 173313868

IUPAC2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
SMILESCC=Cn1nc(-c2ccccc2S(N)(=O)=O)c(-c2ccc(C)cc2)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C21H18F5N3O2S/c1-3-12-29-19(20(22,23)21(24,25)26)17(14-10-8-13(2)9-11-14)18(28-29)15-6-4-5-7-16(15)32(27,30)31/h3-12H,1-2H3,(H2,27,30,31)
InChIKeyNLGKOCBWZSHYOR-UHFFFAOYSA-N
MW471.45 g/mol
LogP5.32
Rot. Bonds5

About 2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide

2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide (PubChem CID 173313868) has the molecular formula C21H18F5N3O2S and a molecular weight of 471.45 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
PubChem CID173313868
Molecular FormulaC21H18F5N3O2S
Molecular Weight471.45 g/mol
Exact Mass471.10
IUPAC Name2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
SMILESCC=Cn1nc(-c2ccccc2S(N)(=O)=O)c(-c2ccc(C)cc2)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C21H18F5N3O2S/c1-3-12-29-19(20(22,23)21(24,25)26)17(14-10-8-13(2)9-11-14)18(28-29)15-6-4-5-7-16(15)32(27,30)31/h3-12H,1-2H3,(H2,27,30,31)
InChIKeyNLGKOCBWZSHYOR-UHFFFAOYSA-N
XLogP5.32
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.32
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 2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide (CID 173313868) is 2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide is CC=Cn1nc(-c2ccccc2S(N)(=O)=O)c(-c2ccc(C)cc2)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide?
The InChIKey is NLGKOCBWZSHYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O2S/c1-3-12-29-19(20(22,23)21(24,25)26)17(14-10-8-13(2)9-11-14)18(28-29)15-6-4-5-7-16(15)32(27,30)31/h3-12H,1-2H3,(H2,27,30,31).
What are the key properties of 2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide?
2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 471.45 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 173313868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).