1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide

C22H21FN4O5S — CID 24667569

IUPAC1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
SMILESCCn1c(=O)c(=O)n(Cc2coc(-c3ccc(F)cc3)n2)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H21FN4O5S/c1-4-26-18-10-9-17(33(30,31)25(2)3)11-19(18)27(22(29)21(26)28)12-16-13-32-20(24-16)14-5-7-15(23)8-6-14/h5-11,13H,4,12H2,1-3H3
InChIKeyUJYDXHFZOASKCE-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.28
Rot. Bonds6

About 1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide

1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide (PubChem CID 24667569) has the molecular formula C22H21FN4O5S and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide.

Molecular Properties

Compound Name1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
PubChem CID24667569
Molecular FormulaC22H21FN4O5S
Molecular Weight472.50 g/mol
Exact Mass472.12
IUPAC Name1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
SMILESCCn1c(=O)c(=O)n(Cc2coc(-c3ccc(F)cc3)n2)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H21FN4O5S/c1-4-26-18-10-9-17(33(30,31)25(2)3)11-19(18)27(22(29)21(26)28)12-16-13-32-20(24-16)14-5-7-15(23)8-6-14/h5-11,13H,4,12H2,1-3H3
InChIKeyUJYDXHFZOASKCE-UHFFFAOYSA-N
XLogP2.28
TPSA107.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The IUPAC name of 1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide (CID 24667569) is 1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide.
What is the SMILES notation for 1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The canonical SMILES for 1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide is CCn1c(=O)c(=O)n(Cc2coc(-c3ccc(F)cc3)n2)c2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The InChIKey is UJYDXHFZOASKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5S/c1-4-26-18-10-9-17(33(30,31)25(2)3)11-19(18)27(22(29)21(26)28)12-16-13-32-20(24-16)14-5-7-15(23)8-6-14/h5-11,13H,4,12H2,1-3H3.
What are the key properties of 1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide has a molecular weight of 472.50 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide is sourced from PubChem (CID 24667569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).