N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide

C21H21N3O6S — CID 23603045

IUPACN-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide
SMILESCC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1
InChIInChI=1S/C21H21N3O6S/c1-13(25)14-4-6-15(7-5-14)22-19(26)10-11-31(29,30)16-8-9-17-18(12-16)24(3)21(28)20(27)23(17)2/h4-9,12H,10-11H2,1-3H3,(H,22,26)
InChIKeyKGKQBKWBPRVDCS-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.24
Rot. Bonds6

About N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide

N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide (PubChem CID 23603045) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide
PubChem CID23603045
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC NameN-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide
SMILESCC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1
InChIInChI=1S/C21H21N3O6S/c1-13(25)14-4-6-15(7-5-14)22-19(26)10-11-31(29,30)16-8-9-17-18(12-16)24(3)21(28)20(27)23(17)2/h4-9,12H,10-11H2,1-3H3,(H,22,26)
InChIKeyKGKQBKWBPRVDCS-UHFFFAOYSA-N
XLogP1.24
TPSA124.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.24
H-Bond Donors ≤ 51
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 N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide?
The IUPAC name of N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide (CID 23603045) is N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide?
The canonical SMILES for N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide is CC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide?
The InChIKey is KGKQBKWBPRVDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-13(25)14-4-6-15(7-5-14)22-19(26)10-11-31(29,30)16-8-9-17-18(12-16)24(3)21(28)20(27)23(17)2/h4-9,12H,10-11H2,1-3H3,(H,22,26).
What are the key properties of N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide?
N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide has a molecular weight of 443.48 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide is sourced from PubChem (CID 23603045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).