1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide

C20H22FN3O5S — CID 55359265

IUPAC1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
SMILESCCn1c(=O)c(=O)n(Cc2cc(F)ccc2OC)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H22FN3O5S/c1-5-23-16-8-7-15(30(27,28)22(2)3)11-17(16)24(20(26)19(23)25)12-13-10-14(21)6-9-18(13)29-4/h6-11H,5,12H2,1-4H3
InChIKeyIPSVIHYLGRNVGQ-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.63
Rot. Bonds6

About 1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide

1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide (PubChem CID 55359265) has the molecular formula C20H22FN3O5S and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide.

Molecular Properties

Compound Name1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
PubChem CID55359265
Molecular FormulaC20H22FN3O5S
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
SMILESCCn1c(=O)c(=O)n(Cc2cc(F)ccc2OC)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H22FN3O5S/c1-5-23-16-8-7-15(30(27,28)22(2)3)11-17(16)24(20(26)19(23)25)12-13-10-14(21)6-9-18(13)29-4/h6-11H,5,12H2,1-4H3
InChIKeyIPSVIHYLGRNVGQ-UHFFFAOYSA-N
XLogP1.63
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The IUPAC name of 1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide (CID 55359265) is 1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide.
What is the SMILES notation for 1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The canonical SMILES for 1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide is CCn1c(=O)c(=O)n(Cc2cc(F)ccc2OC)c2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
The InChIKey is IPSVIHYLGRNVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5S/c1-5-23-16-8-7-15(30(27,28)22(2)3)11-17(16)24(20(26)19(23)25)12-13-10-14(21)6-9-18(13)29-4/h6-11H,5,12H2,1-4H3.
What are the key properties of 1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide?
1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide has a molecular weight of 435.48 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide is sourced from PubChem (CID 55359265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).