1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

C23H26N2O4S — CID 123759905

IUPAC1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)C2CCC2)CC1C
InChIInChI=1S/C23H26N2O4S/c1-15-14-24(23(27)18-5-4-6-18)22-13-19(9-12-21(22)25(15)16(2)26)17-7-10-20(11-8-17)30(3,28)29/h7-13,15,18H,4-6,14H2,1-3H3
InChIKeyOEMZRRCBCFHPLA-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.65
Rot. Bonds3

About 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 123759905) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID123759905
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)C2CCC2)CC1C
InChIInChI=1S/C23H26N2O4S/c1-15-14-24(23(27)18-5-4-6-18)22-13-19(9-12-21(22)25(15)16(2)26)17-7-10-20(11-8-17)30(3,28)29/h7-13,15,18H,4-6,14H2,1-3H3
InChIKeyOEMZRRCBCFHPLA-UHFFFAOYSA-N
XLogP3.65
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.65
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-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080315
1-[4-(cyclobutanecarbonyl)-6-(4-ethylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123432990
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123773116
1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123379105
1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(2,2-dimethylpropylsulfonyl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 147478718
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123310825
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
N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079245
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 123759905) is 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)C2CCC2)CC1C.
What is the InChIKey of 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is OEMZRRCBCFHPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-15-14-24(23(27)18-5-4-6-18)22-13-19(9-12-21(22)25(15)16(2)26)17-7-10-20(11-8-17)30(3,28)29/h7-13,15,18H,4-6,14H2,1-3H3.
What are the key properties of 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 426.54 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 123759905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).