3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H11F3N6O2S3 — CID 56598056

IUPAC3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Sc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIInChI=1S/C20H11F3N6O2S3/c21-20(22,23)14-1-3-18(16(8-14)12-5-6-26-27-10-12)32-17-4-2-15(7-13(17)9-24)34(30,31)29-19-25-11-28-33-19/h1-8,10-11H,(H,25,28,29)
InChIKeyHCGWEMOXSOWWEH-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.84
Rot. Bonds6

About 3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 56598056) has the molecular formula C20H11F3N6O2S3 and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID56598056
Molecular FormulaC20H11F3N6O2S3
Molecular Weight520.54 g/mol
Exact Mass520.01
IUPAC Name3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Sc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIInChI=1S/C20H11F3N6O2S3/c21-20(22,23)14-1-3-18(16(8-14)12-5-6-26-27-10-12)32-17-4-2-15(7-13(17)9-24)34(30,31)29-19-25-11-28-33-19/h1-8,10-11H,(H,25,28,29)
InChIKeyHCGWEMOXSOWWEH-UHFFFAOYSA-N
XLogP4.84
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56598060
3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
CID 56597925
3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56599017
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
3-cyano-4-(4-methoxyphenyl)sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56597767
4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717539
5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 56598057
3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259882
4-[2-bromo-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711761
3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259421
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

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 56598056) is 3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Sc1ccc(C(F)(F)F)cc1-c1ccnnc1.
What is the InChIKey of 3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is HCGWEMOXSOWWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N6O2S3/c21-20(22,23)14-1-3-18(16(8-14)12-5-6-26-27-10-12)32-17-4-2-15(7-13(17)9-24)34(30,31)29-19-25-11-28-33-19/h1-8,10-11H,(H,25,28,29).
What are the key properties of 3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 520.54 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 56598056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).