3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C19H14N6O3S2 — CID 71720499

IUPAC3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C19H14N6O3S2/c1-25-16(8-9-22-25)15-4-2-3-5-18(15)28-17-7-6-14(10-13(17)11-20)30(26,27)24-19-21-12-23-29-19/h2-10,12H,1H3,(H,21,23,24)
InChIKeyLZVSVJPXWAPVST-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.40
Rot. Bonds6

About 3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71720499) has the molecular formula C19H14N6O3S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71720499
Molecular FormulaC19H14N6O3S2
Molecular Weight438.49 g/mol
Exact Mass438.06
IUPAC Name3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C19H14N6O3S2/c1-25-16(8-9-22-25)15-4-2-3-5-18(15)28-17-7-6-14(10-13(17)11-20)30(26,27)24-19-21-12-23-29-19/h2-10,12H,1H3,(H,21,23,24)
InChIKeyLZVSVJPXWAPVST-UHFFFAOYSA-N
XLogP3.40
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-cyano-4-(2-(1-methyl-1H-pyrazol-5-yl)phenoxy)-N-(thiazol-2-yl)benzenesulfonamide
CID 71718072
3-Cyano-4-[2-[2-(1-Ethylazetidin-3-Yl)pyrazol-3-Yl]-4-(Trifluoromethyl)phenoxy]-~{n}-(1,2,4-Thiadiazol-5-Yl)benzenesulfonamide
CID 46841936
4-{4-Chloro-2-[1-(1-methylazetidin-3-yl)-1H-pyrazol-5-yl]phenoxy}-2,5-difluoro-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841499
3-cyano-4-[2-(1-methyl-1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-1,3-thiazol-2-ylbenzenesulfonamide
CID 46840814
2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46840947
3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46840951
3-Cyano-4-[2-(1-methyl-1h-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-n-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841080
NaV1.7 Blocker-801
CID 46841215
3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841216
3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 46841938
3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 57494822
3-cyano-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436531

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71720499) is 3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N.
What is the InChIKey of 3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is LZVSVJPXWAPVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O3S2/c1-25-16(8-9-22-25)15-4-2-3-5-18(15)28-17-7-6-14(10-13(17)11-20)30(26,27)24-19-21-12-23-29-19/h2-10,12H,1H3,(H,21,23,24).
What are the key properties of 3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 438.49 g/mol, XLogP of 3.40, 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-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71720499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).