5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C20H11ClF4N6O3S2 — CID 71716178

IUPAC5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c(C#N)c1
InChIInChI=1S/C20H11ClF4N6O3S2/c1-31-14(7-18(29-31)20(23,24)25)10-2-3-15(11(4-10)8-26)34-16-6-13(22)17(5-12(16)21)36(32,33)30-19-28-27-9-35-19/h2-7,9H,1H3,(H,28,30)
InChIKeySFCFPMCLZNXYGF-UHFFFAOYSA-N
MW558.93 g/mol
LogP5.21
Rot. Bonds6

About 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 71716178) has the molecular formula C20H11ClF4N6O3S2 and a molecular weight of 558.93 g/mol. Its IUPAC name is 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID71716178
Molecular FormulaC20H11ClF4N6O3S2
Molecular Weight558.93 g/mol
Exact Mass558.00
IUPAC Name5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c(C#N)c1
InChIInChI=1S/C20H11ClF4N6O3S2/c1-31-14(7-18(29-31)20(23,24)25)10-2-3-15(11(4-10)8-26)34-16-6-13(22)17(5-12(16)21)36(32,33)30-19-28-27-9-35-19/h2-7,9H,1H3,(H,28,30)
InChIKeySFCFPMCLZNXYGF-UHFFFAOYSA-N
XLogP5.21
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.93
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 71716178) is 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c(C#N)c1.
What is the InChIKey of 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is SFCFPMCLZNXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF4N6O3S2/c1-31-14(7-18(29-31)20(23,24)25)10-2-3-15(11(4-10)8-26)34-16-6-13(22)17(5-12(16)21)36(32,33)30-19-28-27-9-35-19/h2-7,9H,1H3,(H,28,30).
What are the key properties of 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 558.93 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).