1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

C20H22N2O4S — CID 123591534

IUPAC1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1CC(C)N(C(C)=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc21
InChIInChI=1S/C20H22N2O4S/c1-13-12-21(14(2)23)20-11-17(7-10-19(20)22(13)15(3)24)16-5-8-18(9-6-16)27(4,25)26/h5-11,13H,12H2,1-4H3
InChIKeyDRYMCUGTVZIAOO-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.87
Rot. Bonds2

About 1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 123591534) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID123591534
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1CC(C)N(C(C)=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc21
InChIInChI=1S/C20H22N2O4S/c1-13-12-21(14(2)23)20-11-17(7-10-19(20)22(13)15(3)24)16-5-8-18(9-6-16)27(4,25)26/h5-11,13H,12H2,1-4H3
InChIKeyDRYMCUGTVZIAOO-UHFFFAOYSA-N
XLogP2.87
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123759905
(3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde
CID 118079019
1-[2-methyl-4-(5-methylsulfonylfuran-2-carbonyl)-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123605641
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485
butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123180331
1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123588168
1-[(2S)-4-[5-(aminomethyl)furan-2-carbonyl]-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079402
1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 144846780
1-[4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123895201
1-[(2S)-4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 139393830
ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080828

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 123591534) is 1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1CC(C)N(C(C)=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc21.
What is the InChIKey of 1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is DRYMCUGTVZIAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-12-21(14(2)23)20-11-17(7-10-19(20)22(13)15(3)24)16-5-8-18(9-6-16)27(4,25)26/h5-11,13H,12H2,1-4H3.
What are the key properties of 1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 386.47 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 123591534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).