2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide

C28H31F3N2O2S — CID 90322345

About 2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide

2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 90322345) has the molecular formula C28H31F3N2O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

• Compound Name: 2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide
• PubChem CID: 90322345
• Molecular Formula: C28H31F3N2O2S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide
• SMILES: Cc1cc(C2CN(Cc3cc(C)ccc3-c3cc(C(C)C)ccc3C)S(=O)(=O)N2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H31F3N2O2S/c1-17(2)21-8-7-20(5)26(14-21)25-9-6-18(3)10-23(25)15-33-16-27(32-36(33,34)35)22-11-19(4)12-24(13-22)28(29,30)31/h6-14,17,27,32H,15-16H2,1-5H3
• InChIKey: RXUMUVPXZJFSRJ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide?

The IUPAC name of 2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide (CID 90322345) is 2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide.

What is the SMILES notation for 2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide?

The canonical SMILES for 2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide is Cc1cc(C2CN(Cc3cc(C)ccc3-c3cc(C(C)C)ccc3C)S(=O)(=O)N2)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide?

The InChIKey is RXUMUVPXZJFSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O2S/c1-17(2)21-8-7-20(5)26(14-21)25-9-6-18(3)10-23(25)15-33-16-27(32-36(33,34)35)22-11-19(4)12-24(13-22)28(29,30)31/h6-14,17,27,32H,15-16H2,1-5H3.

What are the key properties of 2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide?

2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 516.63 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 90322345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).