3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide

C20H20FN3O5S — CID 23603101

IUPAC3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide
SMILESCn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)NCc3ccc(F)cc3)ccc21
InChIInChI=1S/C20H20FN3O5S/c1-23-16-8-7-15(11-17(16)24(2)20(27)19(23)26)30(28,29)10-9-18(25)22-12-13-3-5-14(21)6-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyXWGJFORJNZVWEV-UHFFFAOYSA-N
MW433.46 g/mol
LogP0.86
Rot. Bonds6

About 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide

3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 23603101) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID23603101
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide
SMILESCn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)NCc3ccc(F)cc3)ccc21
InChIInChI=1S/C20H20FN3O5S/c1-23-16-8-7-15(11-17(16)24(2)20(27)19(23)26)30(28,29)10-9-18(25)22-12-13-3-5-14(21)6-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyXWGJFORJNZVWEV-UHFFFAOYSA-N
XLogP0.86
TPSA107.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.86
H-Bond Donors ≤ 51
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 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide (CID 23603101) is 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide is Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)NCc3ccc(F)cc3)ccc21.
What is the InChIKey of 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is XWGJFORJNZVWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-23-16-8-7-15(11-17(16)24(2)20(27)19(23)26)30(28,29)10-9-18(25)22-12-13-3-5-14(21)6-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide?
3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 433.46 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 23603101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).