N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide

C22H17F3N4O4S2 — CID 87738168

IUPACN-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide
SMILESCSc1nc(-c2ccc(S(=O)(=O)NC(=O)C(F)(F)F)cc2)n(-c2ccc(C)c(C)c2)c(=O)c1C#N
InChIInChI=1S/C22H17F3N4O4S2/c1-12-4-7-15(10-13(12)2)29-18(27-19(34-3)17(11-26)20(29)30)14-5-8-16(9-6-14)35(32,33)28-21(31)22(23,24)25/h4-10H,1-3H3,(H,28,31)
InChIKeyUNTJYFLHFGWVSB-UHFFFAOYSA-N
MW522.53 g/mol
LogP3.48
Rot. Bonds5

About N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide

N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide (PubChem CID 87738168) has the molecular formula C22H17F3N4O4S2 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide
PubChem CID87738168
Molecular FormulaC22H17F3N4O4S2
Molecular Weight522.53 g/mol
Exact Mass522.06
IUPAC NameN-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide
SMILESCSc1nc(-c2ccc(S(=O)(=O)NC(=O)C(F)(F)F)cc2)n(-c2ccc(C)c(C)c2)c(=O)c1C#N
InChIInChI=1S/C22H17F3N4O4S2/c1-12-4-7-15(10-13(12)2)29-18(27-19(34-3)17(11-26)20(29)30)14-5-8-16(9-6-14)35(32,33)28-21(31)22(23,24)25/h4-10H,1-3H3,(H,28,31)
InChIKeyUNTJYFLHFGWVSB-UHFFFAOYSA-N
XLogP3.48
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide (CID 87738168) is N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide is CSc1nc(-c2ccc(S(=O)(=O)NC(=O)C(F)(F)F)cc2)n(-c2ccc(C)c(C)c2)c(=O)c1C#N.
What is the InChIKey of N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide?
The InChIKey is UNTJYFLHFGWVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S2/c1-12-4-7-15(10-13(12)2)29-18(27-19(34-3)17(11-26)20(29)30)14-5-8-16(9-6-14)35(32,33)28-21(31)22(23,24)25/h4-10H,1-3H3,(H,28,31).
What are the key properties of N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide?
N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide has a molecular weight of 522.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-cyano-1-(3,4-dimethylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]phenyl]sulfonyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87738168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).