3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H13N5O3S2 — CID 71718759

IUPAC3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1cncnc1
InChIInChI=1S/C20H13N5O3S2/c21-10-14-9-16(30(26,27)25-20-24-7-8-29-20)5-6-18(14)28-19-4-2-1-3-17(19)15-11-22-13-23-12-15/h1-9,11-13H,(H,24,25)
InChIKeyMLYRCRIJAXPEOA-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.06
Rot. Bonds6

About 3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71718759) has the molecular formula C20H13N5O3S2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71718759
Molecular FormulaC20H13N5O3S2
Molecular Weight435.49 g/mol
Exact Mass435.05
IUPAC Name3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1cncnc1
InChIInChI=1S/C20H13N5O3S2/c21-10-14-9-16(30(26,27)25-20-24-7-8-29-20)5-6-18(14)28-19-4-2-1-3-17(19)15-11-22-13-23-12-15/h1-9,11-13H,(H,24,25)
InChIKeyMLYRCRIJAXPEOA-UHFFFAOYSA-N
XLogP4.06
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyano-4-(2-(1-methyl-1H-pyrazol-5-yl)phenoxy)-N-(thiazol-2-yl)benzenesulfonamide
CID 71718072
4-[2-(6-aminopyridin-3-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
CID 46700763
4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
CID 71716243
3-cyano-4-[4-iodo-2-(1H-pyrazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716246
3-cyano-4-[4-fluoro-2-(6-methoxy-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716252
3-cyano-4-[2-pyridin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716888
3-cyano-4-[4-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71716950
3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)pyridin-2-yl]phenoxy]benzenesulfonamide
CID 71717428
3-cyano-4-[2-pyridin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717516
3-cyano-4-[4-fluoro-2-(6-fluoro-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718029
3-cyano-4-(2-phenylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718086
4-[4-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718192

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71718759) is 3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1cncnc1.
What is the InChIKey of 3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is MLYRCRIJAXPEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O3S2/c21-10-14-9-16(30(26,27)25-20-24-7-8-29-20)5-6-18(14)28-19-4-2-1-3-17(19)15-11-22-13-23-12-15/h1-9,11-13H,(H,24,25).
What are the key properties of 3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-(2-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 435.49 g/mol, XLogP of 4.06, 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-pyrimidin-5-ylphenoxy)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71718759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).