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

C17H11F3N4O3S3 — CID 56598060

IUPAC3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1Sc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C17H11F3N4O3S3/c1-27-13-7-11(17(18,19)20)2-4-15(13)28-14-5-3-12(6-10(14)8-21)30(25,26)24-16-22-9-23-29-16/h2-7,9H,1H3,(H,22,23,24)
InChIKeyDNVHKFBJINUMDW-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.39
Rot. Bonds6

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

3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 56598060) has the molecular formula C17H11F3N4O3S3 and a molecular weight of 472.50 g/mol. Its IUPAC name is 3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID56598060
Molecular FormulaC17H11F3N4O3S3
Molecular Weight472.50 g/mol
Exact Mass471.99
IUPAC Name3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1Sc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C17H11F3N4O3S3/c1-27-13-7-11(17(18,19)20)2-4-15(13)28-14-5-3-12(6-10(14)8-21)30(25,26)24-16-22-9-23-29-16/h2-7,9H,1H3,(H,22,23,24)
InChIKeyDNVHKFBJINUMDW-UHFFFAOYSA-N
XLogP4.39
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.39
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-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
CID 56597925
3-cyano-4-(4-methoxyphenyl)sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56597767
3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717493
3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716276
4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717539
3-methyl-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56599017
3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719331
2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid
CID 91902973
4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 86687515
4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716303
4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71720555

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 56598060) is 3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is COc1cc(C(F)(F)F)ccc1Sc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N.
What is the InChIKey of 3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is DNVHKFBJINUMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O3S3/c1-27-13-7-11(17(18,19)20)2-4-15(13)28-14-5-3-12(6-10(14)8-21)30(25,26)24-16-22-9-23-29-16/h2-7,9H,1H3,(H,22,23,24).
What are the key properties of 3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 472.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 56598060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).