5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide

C21H16F3N5O3S — CID 66734869

About 5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide

5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide (PubChem CID 66734869) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is 5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 66734869
• Molecular Formula: C21H16F3N5O3S
• Molecular Weight: 475.45 g/mol
• Exact Mass: 475.09
• IUPAC Name: 5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide
• SMILES: CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(N)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H16F3N5O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)33(27,31)32)28(2)20(30)29(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H2,27,31,32)/t19-/m1/s1
• InChIKey: SSOXHEHERPQVEQ-LJQANCHMSA-N
• XLogP: 3.64
• TPSA: 131.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.45
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide (CID 66734869) is 5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide.

What is the SMILES notation for 5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide?

The canonical SMILES for 5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(N)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide?

The InChIKey is SSOXHEHERPQVEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)33(27,31)32)28(2)20(30)29(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H2,27,31,32)/t19-/m1/s1.

What are the key properties of 5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide?

5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 475.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 66734869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).