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

C21H22ClF3N4O3S — CID 2765994

IUPAC5-[1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one
SMILESCCc1c(C(C)S(=O)(=O)c2ccccc2)[nH]c(=O)n1CCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=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)
InChIKeyAHXBYYFHEZPXRW-UHFFFAOYSA-N
MW502.95 g/mol
LogP4.45
Rot. Bonds8

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

5-[1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one (PubChem CID 2765994) has the molecular formula C21H22ClF3N4O3S and a molecular weight of 502.95 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one
PubChem CID2765994
Molecular FormulaC21H22ClF3N4O3S
Molecular Weight502.95 g/mol
Exact Mass502.11
IUPAC Name5-[1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one
SMILESCCc1c(C(C)S(=O)(=O)c2ccccc2)[nH]c(=O)n1CCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=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)
InChIKeyAHXBYYFHEZPXRW-UHFFFAOYSA-N
XLogP4.45
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one?
The IUPAC name of 5-[1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one (CID 2765994) is 5-[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-[1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one?
The canonical SMILES for 5-[1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one is CCc1c(C(C)S(=O)(=O)c2ccccc2)[nH]c(=O)n1CCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-[1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one?
The InChIKey is AHXBYYFHEZPXRW-UHFFFAOYSA-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).
What are the key properties of 5-[1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one?
5-[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-[1-(benzenesulfonyl)ethyl]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-ethyl-1H-imidazol-2-one is sourced from PubChem (CID 2765994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).