5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide

C20H13F3N6O3S2 — CID 142788152

IUPAC5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide
SMILESN#CC1(c2ncns2)CC(S(N)(=O)=O)=CC=C1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIInChI=1S/C20H13F3N6O3S2/c21-20(22,23)13-1-3-16(15(7-13)12-5-6-27-28-9-12)32-17-4-2-14(34(25,30)31)8-19(17,10-24)18-26-11-29-33-18/h1-7,9,11H,8H2,(H2,25,30,31)
InChIKeyYGAATKGBIMACPR-UHFFFAOYSA-N
MW506.49 g/mol
LogP3.31
Rot. Bonds5

About 5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide

5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide (PubChem CID 142788152) has the molecular formula C20H13F3N6O3S2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide
PubChem CID142788152
Molecular FormulaC20H13F3N6O3S2
Molecular Weight506.49 g/mol
Exact Mass506.04
IUPAC Name5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide
SMILESN#CC1(c2ncns2)CC(S(N)(=O)=O)=CC=C1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIInChI=1S/C20H13F3N6O3S2/c21-20(22,23)13-1-3-16(15(7-13)12-5-6-27-28-9-12)32-17-4-2-14(34(25,30)31)8-19(17,10-24)18-26-11-29-33-18/h1-7,9,11H,8H2,(H2,25,30,31)
InChIKeyYGAATKGBIMACPR-UHFFFAOYSA-N
XLogP3.31
TPSA144.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56599017
2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 142788156
3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56598056
3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716276
3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717493
4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717539
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 71720610
4-[2-propan-2-yl-5-(trifluoromethyl)phenyl]pyridazine
CID 126486726
3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-[2-[2-(hydroxymethyl)-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 118554639
3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56598060
5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole
CID 159011834
6-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-sulfonamide
CID 70291084

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide (CID 142788152) is 5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide is N#CC1(c2ncns2)CC(S(N)(=O)=O)=CC=C1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1.
What is the InChIKey of 5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is YGAATKGBIMACPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O3S2/c21-20(22,23)13-1-3-16(15(7-13)12-5-6-27-28-9-12)32-17-4-2-14(34(25,30)31)8-19(17,10-24)18-26-11-29-33-18/h1-7,9,11H,8H2,(H2,25,30,31).
What are the key properties of 5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide?
5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 506.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-5-(1,2,4-thiadiazol-5-yl)cyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 142788152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).