4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C23H19ClN8O3S2 — CID 71716251

IUPAC4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCNCC2)ncn1
InChIInChI=1S/C23H19ClN8O3S2/c24-16-1-3-21(18(10-16)19-11-22(28-13-27-19)32-7-5-26-6-8-32)35-20-4-2-17(9-15(20)12-25)37(33,34)31-23-29-14-30-36-23/h1-4,9-11,13-14,26H,5-8H2,(H,29,30,31)
InChIKeyTXSDAZJMTAIJMY-UHFFFAOYSA-N
MW555.05 g/mol
LogP3.52
Rot. Bonds7

About 4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716251) has the molecular formula C23H19ClN8O3S2 and a molecular weight of 555.05 g/mol. Its IUPAC name is 4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716251
Molecular FormulaC23H19ClN8O3S2
Molecular Weight555.05 g/mol
Exact Mass554.07
IUPAC Name4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCNCC2)ncn1
InChIInChI=1S/C23H19ClN8O3S2/c24-16-1-3-21(18(10-16)19-11-22(28-13-27-19)32-7-5-26-6-8-32)35-20-4-2-17(9-15(20)12-25)37(33,34)31-23-29-14-30-36-23/h1-4,9-11,13-14,26H,5-8H2,(H,29,30,31)
InChIKeyTXSDAZJMTAIJMY-UHFFFAOYSA-N
XLogP3.52
TPSA146.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.05
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[4-Chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841790
4-{4-Chloro-2-[2-(dimethylamino)pyridin-4-yl]phenoxy}-3-cyano-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841786
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide
CID 71716191
4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716198
4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71716290
4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 71716310
4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717416
4-[4-chloro-2-[2-(cyclobutylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717536
4-[4-chloro-2-(2-piperazin-1-yl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717538
4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71718011
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-2-ylbenzenesulfonamide
CID 71718033
4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71718097

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716251) is 4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCNCC2)ncn1.
What is the InChIKey of 4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is TXSDAZJMTAIJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN8O3S2/c24-16-1-3-21(18(10-16)19-11-22(28-13-27-19)32-7-5-26-6-8-32)35-20-4-2-17(9-15(20)12-25)37(33,34)31-23-29-14-30-36-23/h1-4,9-11,13-14,26H,5-8H2,(H,29,30,31).
What are the key properties of 4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 555.05 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).