4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide

C21H16F4N4O2S2 — CID 22316830

IUPAC4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide
SMILESCCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(F)c2)ccc1-c1cscn1
InChIInChI=1S/C21H16F4N4O2S2/c1-2-12-7-13(3-5-15(12)17-10-32-11-27-17)18-9-20(21(23,24)25)28-29(18)14-4-6-19(16(22)8-14)33(26,30)31/h3-11H,2H2,1H3,(H2,26,30,31)
InChIKeyFTWKQBPLNVMOGB-UHFFFAOYSA-N
MW496.51 g/mol
LogP5.03
Rot. Bonds5

About 4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide

4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide (PubChem CID 22316830) has the molecular formula C21H16F4N4O2S2 and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide
PubChem CID22316830
Molecular FormulaC21H16F4N4O2S2
Molecular Weight496.51 g/mol
Exact Mass496.07
IUPAC Name4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide
SMILESCCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(F)c2)ccc1-c1cscn1
InChIInChI=1S/C21H16F4N4O2S2/c1-2-12-7-13(3-5-15(12)17-10-32-11-27-17)18-9-20(21(23,24)25)28-29(18)14-4-6-19(16(22)8-14)33(26,30)31/h3-11H,2H2,1H3,(H2,26,30,31)
InChIKeyFTWKQBPLNVMOGB-UHFFFAOYSA-N
XLogP5.03
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide (CID 22316830) is 4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide is CCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(F)c2)ccc1-c1cscn1.
What is the InChIKey of 4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide?
The InChIKey is FTWKQBPLNVMOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O2S2/c1-2-12-7-13(3-5-15(12)17-10-32-11-27-17)18-9-20(21(23,24)25)28-29(18)14-4-6-19(16(22)8-14)33(26,30)31/h3-11H,2H2,1H3,(H2,26,30,31).
What are the key properties of 4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide?
4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide has a molecular weight of 496.51 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 22316830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).