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

C26H20F3N5O3S2 — CID 71717539

IUPAC4-[2-[3-(azetidin-1-ylmethyl)phenyl]-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-c1cccc(CN2CCC2)c1
InChIInChI=1S/C26H20F3N5O3S2/c27-26(28,29)20-5-7-24(22(13-20)18-4-1-3-17(11-18)15-34-9-2-10-34)37-23-8-6-21(12-19(23)14-30)39(35,36)33-25-31-16-32-38-25/h1,3-8,11-13,16H,2,9-10,15H2,(H,31,32,33)
InChIKeySRCBNMNRTFOZDE-UHFFFAOYSA-N
MW571.61 g/mol
LogP5.89
Rot. Bonds8

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

4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71717539) has the molecular formula C26H20F3N5O3S2 and a molecular weight of 571.61 g/mol. Its IUPAC name is 4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71717539
Molecular FormulaC26H20F3N5O3S2
Molecular Weight571.61 g/mol
Exact Mass571.10
IUPAC Name4-[2-[3-(azetidin-1-ylmethyl)phenyl]-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-c1cccc(CN2CCC2)c1
InChIInChI=1S/C26H20F3N5O3S2/c27-26(28,29)20-5-7-24(22(13-20)18-4-1-3-17(11-18)15-34-9-2-10-34)37-23-8-6-21(12-19(23)14-30)39(35,36)33-25-31-16-32-38-25/h1,3-8,11-13,16H,2,9-10,15H2,(H,31,32,33)
InChIKeySRCBNMNRTFOZDE-UHFFFAOYSA-N
XLogP5.89
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71717539) is 4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[3-(azetidin-1-ylmethyl)phenyl]-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-c1cccc(CN2CCC2)c1.
What is the InChIKey of 4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is SRCBNMNRTFOZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3S2/c27-26(28,29)20-5-7-24(22(13-20)18-4-1-3-17(11-18)15-34-9-2-10-34)37-23-8-6-21(12-19(23)14-30)39(35,36)33-25-31-16-32-38-25/h1,3-8,11-13,16H,2,9-10,15H2,(H,31,32,33).
What are the key properties of 4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 571.61 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71717539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).