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

C20H21FN4O5S — CID 20876073

IUPAC2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIInChI=1S/C20H21FN4O5S/c1-23(12-18(26)22-11-13-4-6-14(21)7-5-13)31(29,30)15-8-9-16-17(10-15)25(3)20(28)19(27)24(16)2/h4-10H,11-12H2,1-3H3,(H,22,26)
InChIKeyQOWYMJIBQRSIJM-UHFFFAOYSA-N
MW448.48 g/mol
LogP0.31
Rot. Bonds6

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

2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 20876073) has the molecular formula C20H21FN4O5S and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID20876073
Molecular FormulaC20H21FN4O5S
Molecular Weight448.48 g/mol
Exact Mass448.12
IUPAC Name2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIInChI=1S/C20H21FN4O5S/c1-23(12-18(26)22-11-13-4-6-14(21)7-5-13)31(29,30)15-8-9-16-17(10-15)25(3)20(28)19(27)24(16)2/h4-10H,11-12H2,1-3H3,(H,22,26)
InChIKeyQOWYMJIBQRSIJM-UHFFFAOYSA-N
XLogP0.31
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 50.31
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 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide (CID 20876073) is 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide is CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C.
What is the InChIKey of 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is QOWYMJIBQRSIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O5S/c1-23(12-18(26)22-11-13-4-6-14(21)7-5-13)31(29,30)15-8-9-16-17(10-15)25(3)20(28)19(27)24(16)2/h4-10H,11-12H2,1-3H3,(H,22,26).
What are the key properties of 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 448.48 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 20876073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).