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

C20H12F3N5O3S2 — CID 71716823

IUPAC3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1
InChIInChI=1S/C20H12F3N5O3S2/c21-20(22,23)14-1-3-18(16(6-14)13-8-26-27-9-13)31-17-4-2-15(5-12(17)7-24)33(29,30)28-19-10-32-11-25-19/h1-6,8-11,28H,(H,26,27)
InChIKeyRKNRTIRTLUBEKD-UHFFFAOYSA-N
MW491.48 g/mol
LogP5.02
Rot. Bonds6

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

3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 71716823) has the molecular formula C20H12F3N5O3S2 and a molecular weight of 491.48 g/mol. Its IUPAC name is 3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID71716823
Molecular FormulaC20H12F3N5O3S2
Molecular Weight491.48 g/mol
Exact Mass491.03
IUPAC Name3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1
InChIInChI=1S/C20H12F3N5O3S2/c21-20(22,23)14-1-3-18(16(6-14)13-8-26-27-9-13)31-17-4-2-15(5-12(17)7-24)33(29,30)28-19-10-32-11-25-19/h1-6,8-11,28H,(H,26,27)
InChIKeyRKNRTIRTLUBEKD-UHFFFAOYSA-N
XLogP5.02
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 71716823) is 3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1.
What is the InChIKey of 3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is RKNRTIRTLUBEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O3S2/c21-20(22,23)14-1-3-18(16(6-14)13-8-26-27-9-13)31-17-4-2-15(5-12(17)7-24)33(29,30)28-19-10-32-11-25-19/h1-6,8-11,28H,(H,26,27).
What are the key properties of 3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 491.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 71716823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).