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

C16H9F3N4O2S3 — CID 56597925

IUPAC3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Sc1ccccc1C(F)(F)F
InChIInChI=1S/C16H9F3N4O2S3/c17-16(18,19)12-3-1-2-4-14(12)26-13-6-5-11(7-10(13)8-20)28(24,25)23-15-21-9-22-27-15/h1-7,9H,(H,21,22,23)
InChIKeyDSWIWMXNZHHUPF-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.38
Rot. Bonds5

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

3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide (PubChem CID 56597925) has the molecular formula C16H9F3N4O2S3 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
PubChem CID56597925
Molecular FormulaC16H9F3N4O2S3
Molecular Weight442.47 g/mol
Exact Mass441.98
IUPAC Name3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Sc1ccccc1C(F)(F)F
InChIInChI=1S/C16H9F3N4O2S3/c17-16(18,19)12-3-1-2-4-14(12)26-13-6-5-11(7-10(13)8-20)28(24,25)23-15-21-9-22-27-15/h1-7,9H,(H,21,22,23)
InChIKeyDSWIWMXNZHHUPF-UHFFFAOYSA-N
XLogP4.38
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56598056
3-cyano-4-(4-methoxyphenyl)sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56597767
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-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716303
3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719331
4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717539
2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid
CID 91902973
4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71720555
3-tert-butyl-4-pyrrol-1-yl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 141178966
3-cyano-4-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 154937123

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The IUPAC name of 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide (CID 56597925) is 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The canonical SMILES for 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Sc1ccccc1C(F)(F)F.
What is the InChIKey of 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The InChIKey is DSWIWMXNZHHUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O2S3/c17-16(18,19)12-3-1-2-4-14(12)26-13-6-5-11(7-10(13)8-20)28(24,25)23-15-21-9-22-27-15/h1-7,9H,(H,21,22,23).
What are the key properties of 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide has a molecular weight of 442.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide is sourced from PubChem (CID 56597925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).