3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H14F3N5O3S2 — CID 56599017

IUPAC3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIInChI=1S/C20H14F3N5O3S2/c1-12-8-15(33(29,30)28-19-24-11-27-32-19)3-5-17(12)31-18-4-2-14(20(21,22)23)9-16(18)13-6-7-25-26-10-13/h2-11H,1H3,(H,24,27,28)
InChIKeyWUAXPBQBULMOPU-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.92
Rot. Bonds6

About 3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 56599017) has the molecular formula C20H14F3N5O3S2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID56599017
Molecular FormulaC20H14F3N5O3S2
Molecular Weight493.49 g/mol
Exact Mass493.05
IUPAC Name3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIInChI=1S/C20H14F3N5O3S2/c1-12-8-15(33(29,30)28-19-24-11-27-32-19)3-5-17(12)31-18-4-2-14(20(21,22)23)9-16(18)13-6-7-25-26-10-13/h2-11H,1H3,(H,24,27,28)
InChIKeyWUAXPBQBULMOPU-UHFFFAOYSA-N
XLogP4.92
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56598060
3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-1-methylsulfonyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259882
3-[3-bromo-5-(trifluoromethyl)phenyl]-1-methyl-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
CID 71259421
4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711176
4-(4-chloro-2-pyridin-4-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 141441697
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716313
5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 56601583

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 56599017) is 3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1.
What is the InChIKey of 3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is WUAXPBQBULMOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3S2/c1-12-8-15(33(29,30)28-19-24-11-27-32-19)3-5-17(12)31-18-4-2-14(20(21,22)23)9-16(18)13-6-7-25-26-10-13/h2-11H,1H3,(H,24,27,28).
What are the key properties of 3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 493.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 56599017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).