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

C25H28N2O4S — CID 123379105

IUPAC1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cc2N(C(=O)C2CCC2)CC1C
InChIInChI=1S/C25H28N2O4S/c1-16-15-26(25(29)18-5-3-6-18)24-14-20(9-12-23(24)27(16)17(2)28)19-7-4-8-22(13-19)32(30,31)21-10-11-21/h4,7-9,12-14,16,18,21H,3,5-6,10-11,15H2,1-2H3
InChIKeyJCRSMMNHZGXBKZ-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.18
Rot. Bonds4

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

1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 123379105) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID123379105
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cc2N(C(=O)C2CCC2)CC1C
InChIInChI=1S/C25H28N2O4S/c1-16-15-26(25(29)18-5-3-6-18)24-14-20(9-12-23(24)27(16)17(2)28)19-7-4-8-22(13-19)32(30,31)21-10-11-21/h4,7-9,12-14,16,18,21H,3,5-6,10-11,15H2,1-2H3
InChIKeyJCRSMMNHZGXBKZ-UHFFFAOYSA-N
XLogP4.18
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123823782
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123759905
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
N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079245
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045
1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-cyclopropylsulfonylphenyl)-2-ethenyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 163927436
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-pyrazol-1-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123773116
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-(cyclopropanecarbonyl)-6-[4-(2,2-dimethylpropylsulfonyl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 147478718
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081048
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079571

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 123379105) is 1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cc2N(C(=O)C2CCC2)CC1C.
What is the InChIKey of 1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is JCRSMMNHZGXBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-16-15-26(25(29)18-5-3-6-18)24-14-20(9-12-23(24)27(16)17(2)28)19-7-4-8-22(13-19)32(30,31)21-10-11-21/h4,7-9,12-14,16,18,21H,3,5-6,10-11,15H2,1-2H3.
What are the key properties of 1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 452.58 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 123379105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).