N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide

C25H20ClN5O2S — CID 172636407

IUPACN-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(Nc2nc(NS(=O)(=O)c3ccc(C)cc3)nc(-c3ccc(Cl)cc3)c2C#N)cc1
InChIInChI=1S/C25H20ClN5O2S/c1-16-3-11-20(12-4-16)28-24-22(15-27)23(18-7-9-19(26)10-8-18)29-25(30-24)31-34(32,33)21-13-5-17(2)6-14-21/h3-14H,1-2H3,(H2,28,29,30,31)
InChIKeyNHVVFKDCVCNYJM-UHFFFAOYSA-N
MW489.99 g/mol
LogP5.83
Rot. Bonds6

About N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide

N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 172636407) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide
PubChem CID172636407
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC NameN-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(Nc2nc(NS(=O)(=O)c3ccc(C)cc3)nc(-c3ccc(Cl)cc3)c2C#N)cc1
InChIInChI=1S/C25H20ClN5O2S/c1-16-3-11-20(12-4-16)28-24-22(15-27)23(18-7-9-19(26)10-8-18)29-25(30-24)31-34(32,33)21-13-5-17(2)6-14-21/h3-14H,1-2H3,(H2,28,29,30,31)
InChIKeyNHVVFKDCVCNYJM-UHFFFAOYSA-N
XLogP5.83
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-6-(4-chlorophenyl)-5-cyanopyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636375
4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 71473240
4-chloro-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1133668
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-[4-(4-chlorophenyl)-5-cyano-6-morpholin-4-ylpyrimidin-2-yl]benzenesulfonamide
CID 172913807
4-chloro-N-[6-(4-methylanilino)pyridazin-3-yl]benzenesulfonamide
CID 113045875
4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 82309079
4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide
CID 44605143
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 135682384
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-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide
CID 171989712

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide (CID 172636407) is N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(Nc2nc(NS(=O)(=O)c3ccc(C)cc3)nc(-c3ccc(Cl)cc3)c2C#N)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is NHVVFKDCVCNYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-16-3-11-20(12-4-16)28-24-22(15-27)23(18-7-9-19(26)10-8-18)29-25(30-24)31-34(32,33)21-13-5-17(2)6-14-21/h3-14H,1-2H3,(H2,28,29,30,31).
What are the key properties of N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide?
N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 489.99 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 172636407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).