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

C21H12F3N5O3S2 — CID 71717516

IUPAC3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnc1
InChIInChI=1S/C21H12F3N5O3S2/c22-21(23,24)15-3-5-19(17(9-15)13-2-1-7-26-11-13)32-18-6-4-16(8-14(18)10-25)34(30,31)29-20-27-12-28-33-20/h1-9,11-12H,(H,27,28,29)
InChIKeyYLBCERQUZWVWAM-UHFFFAOYSA-N
MW503.49 g/mol
LogP5.08
Rot. Bonds6

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

3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71717516) has the molecular formula C21H12F3N5O3S2 and a molecular weight of 503.49 g/mol. Its IUPAC name is 3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71717516
Molecular FormulaC21H12F3N5O3S2
Molecular Weight503.49 g/mol
Exact Mass503.03
IUPAC Name3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnc1
InChIInChI=1S/C21H12F3N5O3S2/c22-21(23,24)15-3-5-19(17(9-15)13-2-1-7-26-11-13)32-18-6-4-16(8-14(18)10-25)34(30,31)29-20-27-12-28-33-20/h1-9,11-12H,(H,27,28,29)
InChIKeyYLBCERQUZWVWAM-UHFFFAOYSA-N
XLogP5.08
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71717516) is 3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnc1.
What is the InChIKey of 3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is YLBCERQUZWVWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N5O3S2/c22-21(23,24)15-3-5-19(17(9-15)13-2-1-7-26-11-13)32-18-6-4-16(8-14(18)10-25)34(30,31)29-20-27-12-28-33-20/h1-9,11-12H,(H,27,28,29).
What are the key properties of 3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 503.49 g/mol, XLogP of 5.08, 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-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71717516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).