5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one

C21H22ClF3N4O3S — CID 1482683

About 5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one

5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one (PubChem CID 1482683) has the molecular formula C21H22ClF3N4O3S and a molecular weight of 502.95 g/mol. Its IUPAC name is 5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one
• PubChem CID: 1482683
• Molecular Formula: C21H22ClF3N4O3S
• Molecular Weight: 502.95 g/mol
• Exact Mass: 502.11
• IUPAC Name: 5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one
• SMILES: CCc1c([C@@H](C)S(=O)(=O)c2ccccc2)[nH]c(=O)n1CCNc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C21H22ClF3N4O3S/c1-3-17-18(13(2)33(31,32)15-7-5-4-6-8-15)28-20(30)29(17)10-9-26-19-16(22)11-14(12-27-19)21(23,24)25/h4-8,11-13H,3,9-10H2,1-2H3,(H,26,27)(H,28,30)/t13-/m1/s1
• InChIKey: AHXBYYFHEZPXRW-CYBMUJFWSA-N
• XLogP: 4.45
• TPSA: 96.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.95
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one?

The IUPAC name of 5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one (CID 1482683) is 5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one.

What is the SMILES notation for 5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one?

The canonical SMILES for 5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one is CCc1c([C@@H](C)S(=O)(=O)c2ccccc2)[nH]c(=O)n1CCNc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one?

The InChIKey is AHXBYYFHEZPXRW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3S/c1-3-17-18(13(2)33(31,32)15-7-5-4-6-8-15)28-20(30)29(17)10-9-26-19-16(22)11-14(12-27-19)21(23,24)25/h4-8,11-13H,3,9-10H2,1-2H3,(H,26,27)(H,28,30)/t13-/m1/s1.

What are the key properties of 5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one?

5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one has a molecular weight of 502.95 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one is sourced from PubChem (CID 1482683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).