N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide

C25H27F3N4O5S2 — CID 58746609

About N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58746609) has the molecular formula C25H27F3N4O5S2 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 58746609
• Molecular Formula: C25H27F3N4O5S2
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.14
• IUPAC Name: N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CC(C)(C)N1C(=O)C=C(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NCCN3)cc2)S1(=O)=O
• InChI: InChI=1S/C25H27F3N4O5S2/c1-24(2,3)32-22(33)15-21(39(32,36)37)17-9-7-16(8-10-17)13-20(23-29-11-12-30-23)31-38(34,35)19-6-4-5-18(14-19)25(26,27)28/h4-10,14-15,20,31H,11-13H2,1-3H3,(H,29,30)
• InChIKey: MYAQQUKHRQAWLS-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 125.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58746609) is N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide is CC(C)(C)N1C(=O)C=C(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NCCN3)cc2)S1(=O)=O.

What is the InChIKey of N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is MYAQQUKHRQAWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5S2/c1-24(2,3)32-22(33)15-21(39(32,36)37)17-9-7-16(8-10-17)13-20(23-29-11-12-30-23)31-38(34,35)19-6-4-5-18(14-19)25(26,27)28/h4-10,14-15,20,31H,11-13H2,1-3H3,(H,29,30).

What are the key properties of N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide?

N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 584.64 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58746609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).