N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide

C18H12Cl2N4O2S — CID 172636375

IUPACN-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(Cl)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H12Cl2N4O2S/c1-11-2-8-14(9-3-11)27(25,26)24-18-22-16(15(10-21)17(20)23-18)12-4-6-13(19)7-5-12/h2-9H,1H3,(H,22,23,24)
InChIKeyJDHXOXPVNUQXGJ-UHFFFAOYSA-N
MW419.29 g/mol
LogP4.43
Rot. Bonds4

About N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide

N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 172636375) has the molecular formula C18H12Cl2N4O2S and a molecular weight of 419.29 g/mol. Its IUPAC name is N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide
PubChem CID172636375
Molecular FormulaC18H12Cl2N4O2S
Molecular Weight419.29 g/mol
Exact Mass418.01
IUPAC NameN-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(Cl)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H12Cl2N4O2S/c1-11-2-8-14(9-3-11)27(25,26)24-18-22-16(15(10-21)17(20)23-18)12-4-6-13(19)7-5-12/h2-9H,1H3,(H,22,23,24)
InChIKeyJDHXOXPVNUQXGJ-UHFFFAOYSA-N
XLogP4.43
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636407
N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide
CID 172913807
4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 71473240
N-[4-(4-chlorophenyl)-2-cyanophenyl]-4-methylbenzenesulfonamide
CID 169373249
N-(4-amino-6-chloro-1,3,5-triazin-2-yl)-4-methylbenzenesulfonamide
CID 110190709
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-4-methylbenzenesulfonamide
CID 102360690
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652
4-chloro-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19735305
N-(2-cyano-3-fluoro-6-phenylphenyl)-4-methylbenzenesulfonamide
CID 90240074
4-chloro-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 6465342
N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide
CID 169396963

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide (CID 172636375) is N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc(Cl)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is JDHXOXPVNUQXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O2S/c1-11-2-8-14(9-3-11)27(25,26)24-18-22-16(15(10-21)17(20)23-18)12-4-6-13(19)7-5-12/h2-9H,1H3,(H,22,23,24).
What are the key properties of N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide?
N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 419.29 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 172636375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).