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

C19H11F3N6O4S2 — CID 46840951

IUPAC3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccn[nH]1
InChIInChI=1S/C19H11F3N6O4S2/c20-19(21,22)32-12-1-3-17(14(8-12)15-5-6-25-27-15)31-16-4-2-13(7-11(16)9-23)34(29,30)28-18-24-10-26-33-18/h1-8,10H,(H,25,27)(H,24,26,28)
InChIKeyGYCDHOPCKBZJIP-UHFFFAOYSA-N
MW508.46 g/mol
LogP4.29
Rot. Bonds7

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

3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 46840951) has the molecular formula C19H11F3N6O4S2 and a molecular weight of 508.46 g/mol. Its IUPAC name is 3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID46840951
Molecular FormulaC19H11F3N6O4S2
Molecular Weight508.46 g/mol
Exact Mass508.02
IUPAC Name3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccn[nH]1
InChIInChI=1S/C19H11F3N6O4S2/c20-19(21,22)32-12-1-3-17(14(8-12)15-5-6-25-27-15)31-16-4-2-13(7-11(16)9-23)34(29,30)28-18-24-10-26-33-18/h1-8,10H,(H,25,27)(H,24,26,28)
InChIKeyGYCDHOPCKBZJIP-UHFFFAOYSA-N
XLogP4.29
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 46840951) is 3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccn[nH]1.
What is the InChIKey of 3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is GYCDHOPCKBZJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N6O4S2/c20-19(21,22)32-12-1-3-17(14(8-12)15-5-6-25-27-15)31-16-4-2-13(7-11(16)9-23)34(29,30)28-18-24-10-26-33-18/h1-8,10H,(H,25,27)(H,24,26,28).
What are the key properties of 3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 508.46 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 46840951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).