N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide

C21H18ClN5O3S — CID 172913807

IUPACN-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(NS(=O)(=O)c2ccccc2)nc1N1CCOCC1
InChIInChI=1S/C21H18ClN5O3S/c22-16-8-6-15(7-9-16)19-18(14-23)20(27-10-12-30-13-11-27)25-21(24-19)26-31(28,29)17-4-2-1-3-5-17/h1-9H,10-13H2,(H,24,25,26)
InChIKeyFTFULWJGZKQPBV-UHFFFAOYSA-N
MW455.93 g/mol
LogP3.31
Rot. Bonds5

About N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide

N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide (PubChem CID 172913807) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide
PubChem CID172913807
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC NameN-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(NS(=O)(=O)c2ccccc2)nc1N1CCOCC1
InChIInChI=1S/C21H18ClN5O3S/c22-16-8-6-15(7-9-16)19-18(14-23)20(27-10-12-30-13-11-27)25-21(24-19)26-31(28,29)17-4-2-1-3-5-17/h1-9H,10-13H2,(H,24,25,26)
InChIKeyFTFULWJGZKQPBV-UHFFFAOYSA-N
XLogP3.31
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636375
N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636407
4-(4-methoxyphenyl)-6-morpholin-4-yl-2-phenylpyrimidine-5-carbonitrile
CID 3299494
4-(4-fluorophenyl)-6-morpholin-4-yl-2-[(2E)-2-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinyl]pyrimidine-5-carbonitrile
CID 155813657
4-(4-fluorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155809027
4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 71473240
4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile
CID 71524928
N-(2-chloro-5-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362791
2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 3735810
(E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile
CID 2423405
4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile
CID 20997604
4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155812103

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide (CID 172913807) is N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide is N#Cc1c(-c2ccc(Cl)cc2)nc(NS(=O)(=O)c2ccccc2)nc1N1CCOCC1.
What is the InChIKey of N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide?
The InChIKey is FTFULWJGZKQPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c22-16-8-6-15(7-9-16)19-18(14-23)20(27-10-12-30-13-11-27)25-21(24-19)26-31(28,29)17-4-2-1-3-5-17/h1-9H,10-13H2,(H,24,25,26).
What are the key properties of N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide?
N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide has a molecular weight of 455.93 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 172913807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).