4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide

C26H21F6N3O3S — CID 19355694

IUPAC4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CCc3ccccc3)c2C(F)(F)C(F)(F)F)cc1F
InChIInChI=1S/C26H21F6N3O3S/c1-38-21-12-9-18(15-20(21)27)22-23(17-7-10-19(11-8-17)39(33,36)37)34-35(14-13-16-5-3-2-4-6-16)24(22)25(28,29)26(30,31)32/h2-12,15H,13-14H2,1H3,(H2,33,36,37)
InChIKeyQZFSIVYZEJZKOA-UHFFFAOYSA-N
MW569.53 g/mol
LogP5.91
Rot. Bonds8

About 4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide

4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355694) has the molecular formula C26H21F6N3O3S and a molecular weight of 569.53 g/mol. Its IUPAC name is 4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID19355694
Molecular FormulaC26H21F6N3O3S
Molecular Weight569.53 g/mol
Exact Mass569.12
IUPAC Name4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CCc3ccccc3)c2C(F)(F)C(F)(F)F)cc1F
InChIInChI=1S/C26H21F6N3O3S/c1-38-21-12-9-18(15-20(21)27)22-23(17-7-10-19(11-8-17)39(33,36)37)34-35(14-13-16-5-3-2-4-6-16)24(22)25(28,29)26(30,31)32/h2-12,15H,13-14H2,1H3,(H2,33,36,37)
InChIKeyQZFSIVYZEJZKOA-UHFFFAOYSA-N
XLogP5.91
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide (CID 19355694) is 4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide is COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CCc3ccccc3)c2C(F)(F)C(F)(F)F)cc1F.
What is the InChIKey of 4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is QZFSIVYZEJZKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3O3S/c1-38-21-12-9-18(15-20(21)27)22-23(17-7-10-19(11-8-17)39(33,36)37)34-35(14-13-16-5-3-2-4-6-16)24(22)25(28,29)26(30,31)32/h2-12,15H,13-14H2,1H3,(H2,33,36,37).
What are the key properties of 4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide?
4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 569.53 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).