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

C22H16F3N7O3S2 — CID 59436552

IUPAC4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnn1C1CNC1
InChIInChI=1S/C22H16F3N7O3S2/c23-22(24,25)14-1-3-20(17(8-14)18-5-6-29-32(18)15-10-27-11-15)35-19-4-2-16(7-13(19)9-26)37(33,34)31-21-28-12-30-36-21/h1-8,12,15,27H,10-11H2,(H,28,30,31)
InChIKeyQWRXHCYFXGQESA-UHFFFAOYSA-N
MW547.54 g/mol
LogP4.03
Rot. Bonds7

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

4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 59436552) has the molecular formula C22H16F3N7O3S2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID59436552
Molecular FormulaC22H16F3N7O3S2
Molecular Weight547.54 g/mol
Exact Mass547.07
IUPAC Name4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnn1C1CNC1
InChIInChI=1S/C22H16F3N7O3S2/c23-22(24,25)14-1-3-20(17(8-14)18-5-6-29-32(18)15-10-27-11-15)35-19-4-2-16(7-13(19)9-26)37(33,34)31-21-28-12-30-36-21/h1-8,12,15,27H,10-11H2,(H,28,30,31)
InChIKeyQWRXHCYFXGQESA-UHFFFAOYSA-N
XLogP4.03
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 59436552) is 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnn1C1CNC1.
What is the InChIKey of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is QWRXHCYFXGQESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O3S2/c23-22(24,25)14-1-3-20(17(8-14)18-5-6-29-32(18)15-10-27-11-15)35-19-4-2-16(7-13(19)9-26)37(33,34)31-21-28-12-30-36-21/h1-8,12,15,27H,10-11H2,(H,28,30,31).
What are the key properties of 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 547.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 59436552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).