4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

C22H16ClN7O2S2 — CID 71473240

IUPAC4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCSc1nc(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H16ClN7O2S2/c1-33-22-28-19(14-3-5-15(23)6-4-14)18(13-24)20(29-22)27-16-7-9-17(10-8-16)34(31,32)30-21-25-11-2-12-26-21/h2-12H,1H3,(H,25,26,30)(H,27,28,29)
InChIKeyRACMUAZWCCAALH-UHFFFAOYSA-N
MW510.00 g/mol
LogP4.72
Rot. Bonds7

About 4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 71473240) has the molecular formula C22H16ClN7O2S2 and a molecular weight of 510.00 g/mol. Its IUPAC name is 4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID71473240
Molecular FormulaC22H16ClN7O2S2
Molecular Weight510.00 g/mol
Exact Mass509.05
IUPAC Name4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCSc1nc(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H16ClN7O2S2/c1-33-22-28-19(14-3-5-15(23)6-4-14)18(13-24)20(29-22)27-16-7-9-17(10-8-16)34(31,32)30-21-25-11-2-12-26-21/h2-12H,1H3,(H,25,26,30)(H,27,28,29)
InChIKeyRACMUAZWCCAALH-UHFFFAOYSA-N
XLogP4.72
TPSA133.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.00
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636407
4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 82309079
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725
N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636375
4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997571
4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 171989690
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922
2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
CID 38997890
4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide
CID 171989712
4-chloro-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 6465342
N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide
CID 172913807
3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25047429

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 71473240) is 4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is CSc1nc(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is RACMUAZWCCAALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7O2S2/c1-33-22-28-19(14-3-5-15(23)6-4-14)18(13-24)20(29-22)27-16-7-9-17(10-8-16)34(31,32)30-21-25-11-2-12-26-21/h2-12H,1H3,(H,25,26,30)(H,27,28,29).
What are the key properties of 4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 510.00 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 71473240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).