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

C22H13F3N4O4S2 — CID 71716186

IUPAC3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H13F3N4O4S2/c23-22(24,25)33-16-7-5-14(6-8-16)18-3-1-2-4-20(18)32-19-10-9-17(11-15(19)12-26)35(30,31)29-21-27-13-28-34-21/h1-11,13H,(H,27,28,29)
InChIKeyPIQMPEVBYPWOOD-UHFFFAOYSA-N
MW518.50 g/mol
LogP5.57
Rot. Bonds7

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

3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide (PubChem CID 71716186) has the molecular formula C22H13F3N4O4S2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide
PubChem CID71716186
Molecular FormulaC22H13F3N4O4S2
Molecular Weight518.50 g/mol
Exact Mass518.03
IUPAC Name3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H13F3N4O4S2/c23-22(24,25)33-16-7-5-14(6-8-16)18-3-1-2-4-20(18)32-19-10-9-17(11-15(19)12-26)35(30,31)29-21-27-13-28-34-21/h1-11,13H,(H,27,28,29)
InChIKeyPIQMPEVBYPWOOD-UHFFFAOYSA-N
XLogP5.57
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide?
The IUPAC name of 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide (CID 71716186) is 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide?
The InChIKey is PIQMPEVBYPWOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N4O4S2/c23-22(24,25)33-16-7-5-14(6-8-16)18-3-1-2-4-20(18)32-19-10-9-17(11-15(19)12-26)35(30,31)29-21-27-13-28-34-21/h1-11,13H,(H,27,28,29).
What are the key properties of 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide?
3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide has a molecular weight of 518.50 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 71716186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).