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

C21H12F3N5O3S2 — CID 71716888

IUPAC3-cyano-4-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccncc1
InChIInChI=1S/C21H12F3N5O3S2/c22-21(23,24)15-1-3-19(17(10-15)13-5-7-26-8-6-13)32-18-4-2-16(9-14(18)11-25)34(30,31)29-20-27-12-28-33-20/h1-10,12H,(H,27,28,29)
InChIKeyNBVRFUSUMNIVMI-UHFFFAOYSA-N
MW503.49 g/mol
LogP5.08
Rot. Bonds6

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

3-cyano-4-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716888) has the molecular formula C21H12F3N5O3S2 and a molecular weight of 503.49 g/mol. Its IUPAC name is 3-cyano-4-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716888
Molecular FormulaC21H12F3N5O3S2
Molecular Weight503.49 g/mol
Exact Mass503.03
IUPAC Name3-cyano-4-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccncc1
InChIInChI=1S/C21H12F3N5O3S2/c22-21(23,24)15-1-3-19(17(10-15)13-5-7-26-8-6-13)32-18-4-2-16(9-14(18)11-25)34(30,31)29-20-27-12-28-33-20/h1-10,12H,(H,27,28,29)
InChIKeyNBVRFUSUMNIVMI-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-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716888) is 3-cyano-4-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-pyridin-4-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-c1ccncc1.
What is the InChIKey of 3-cyano-4-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is NBVRFUSUMNIVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N5O3S2/c22-21(23,24)15-1-3-19(17(10-15)13-5-7-26-8-6-13)32-18-4-2-16(9-14(18)11-25)34(30,31)29-20-27-12-28-33-20/h1-10,12H,(H,27,28,29).
What are the key properties of 3-cyano-4-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[2-pyridin-4-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-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).