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

C21H12F3N5O3S2 — CID 71719987

IUPAC3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H12F3N5O3S2/c22-21(23,24)18-7-8-26-19(28-18)13-1-3-15(4-2-13)32-17-6-5-16(11-14(17)12-25)34(30,31)29-20-27-9-10-33-20/h1-11H,(H,27,29)
InChIKeyDHMJHUBBJFZTSD-UHFFFAOYSA-N
MW503.49 g/mol
LogP5.08
Rot. Bonds6

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

3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide (PubChem CID 71719987) has the molecular formula C21H12F3N5O3S2 and a molecular weight of 503.49 g/mol. Its IUPAC name is 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide
PubChem CID71719987
Molecular FormulaC21H12F3N5O3S2
Molecular Weight503.49 g/mol
Exact Mass503.03
IUPAC Name3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H12F3N5O3S2/c22-21(23,24)18-7-8-26-19(28-18)13-1-3-15(4-2-13)32-17-6-5-16(11-14(17)12-25)34(30,31)29-20-27-9-10-33-20/h1-11H,(H,27,29)
InChIKeyDHMJHUBBJFZTSD-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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Related Compounds

CID 71718072
CID 71718072
CID 100951629
CID 100951629
CID 59436587
CID 59436587
CID 71716185
CID 71716185
CID 71716188
CID 71716188
CID 71716197
CID 71716197
CID 71716243
CID 71716243
CID 71716252
CID 71716252
CID 71716266
CID 71716266
CID 71716813
CID 71716813
CID 71716819
CID 71716819
CID 71716832
CID 71716832

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide?
The IUPAC name of 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide (CID 71719987) is 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide?
The InChIKey is DHMJHUBBJFZTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N5O3S2/c22-21(23,24)18-7-8-26-19(28-18)13-1-3-15(4-2-13)32-17-6-5-16(11-14(17)12-25)34(30,31)29-20-27-9-10-33-20/h1-11H,(H,27,29).
What are the key properties of 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide?
3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]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-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 71719987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).