N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide

C20H11ClF3N5O3S2 — CID 71716260

IUPACN-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1
InChIInChI=1S/C20H11ClF3N5O3S2/c21-18-10-26-19(33-18)29-34(30,31)14-2-4-16(11(5-14)7-25)32-17-3-1-13(20(22,23)24)6-15(17)12-8-27-28-9-12/h1-6,8-10H,(H,26,29)(H,27,28)
InChIKeyWDWNCZBKNCFWLO-UHFFFAOYSA-N
MW525.92 g/mol
LogP5.67
Rot. Bonds6

About N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide

N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 71716260) has the molecular formula C20H11ClF3N5O3S2 and a molecular weight of 525.92 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID71716260
Molecular FormulaC20H11ClF3N5O3S2
Molecular Weight525.92 g/mol
Exact Mass524.99
IUPAC NameN-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1
InChIInChI=1S/C20H11ClF3N5O3S2/c21-18-10-26-19(33-18)29-34(30,31)14-2-4-16(11(5-14)7-25)32-17-3-1-13(20(22,23)24)6-15(17)12-8-27-28-9-12/h1-6,8-10H,(H,26,29)(H,27,28)
InChIKeyWDWNCZBKNCFWLO-UHFFFAOYSA-N
XLogP5.67
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.92
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 71716260) is N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1.
What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is WDWNCZBKNCFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N5O3S2/c21-18-10-26-19(33-18)29-34(30,31)14-2-4-16(11(5-14)7-25)32-17-3-1-13(20(22,23)24)6-15(17)12-8-27-28-9-12/h1-6,8-10H,(H,26,29)(H,27,28).
What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 525.92 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 71716260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).