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

C21H24N4O5S — CID 20876066

IUPAC2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide
SMILESCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIInChI=1S/C21H24N4O5S/c1-23(14-19(26)22-12-11-15-7-5-4-6-8-15)31(29,30)16-9-10-17-18(13-16)25(3)21(28)20(27)24(17)2/h4-10,13H,11-12,14H2,1-3H3,(H,22,26)
InChIKeySMPASNJLVBRMSF-UHFFFAOYSA-N
MW444.51 g/mol
LogP0.22
Rot. Bonds7

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

2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide (PubChem CID 20876066) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide
PubChem CID20876066
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide
SMILESCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIInChI=1S/C21H24N4O5S/c1-23(14-19(26)22-12-11-15-7-5-4-6-8-15)31(29,30)16-9-10-17-18(13-16)25(3)21(28)20(27)24(17)2/h4-10,13H,11-12,14H2,1-3H3,(H,22,26)
InChIKeySMPASNJLVBRMSF-UHFFFAOYSA-N
XLogP0.22
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]acetamide
CID 20876083
N-[2-(4-methylphenyl)ethyl]-2-[methyl-(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylamino]acetamide
CID 22518700
N-benzyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 966803
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2386619
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 41365054
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 20865972
2-[benzenesulfonyl(methyl)amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 95908806
2-[4-(dimethylsulfamoyl)phenyl]-N-(2-phenylethyl)acetamide
CID 110674498
2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 20927815
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2230318
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 20865952
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100796976

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide (CID 20876066) is 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide is CN(CC(=O)NCCc1ccccc1)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-(2-phenylethyl)acetamide?
The InChIKey is SMPASNJLVBRMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-23(14-19(26)22-12-11-15-7-5-4-6-8-15)31(29,30)16-9-10-17-18(13-16)25(3)21(28)20(27)24(17)2/h4-10,13H,11-12,14H2,1-3H3,(H,22,26).
What are the key properties of 2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide?
2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide has a molecular weight of 444.51 g/mol, XLogP of 0.22, 7 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-(2-phenylethyl)acetamide is sourced from PubChem (CID 20876066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).