1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone

C27H32N2O4S — CID 123893377

About 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone

1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 123893377) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
• PubChem CID: 123893377
• Molecular Formula: C27H32N2O4S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.21
• IUPAC Name: 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
• SMILES: C=C(CCc1cc(-c2ccc3c(c2)N(C(=O)C2CC2)CC(C)N3C(C)=O)ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C27H32N2O4S/c1-17-6-8-23(14-22(17)9-7-19(3)34(5,32)33)24-12-13-25-26(15-24)28(27(31)21-10-11-21)16-18(2)29(25)20(4)30/h6,8,12-15,18,21H,3,7,9-11,16H2,1-2,4-5H3
• InChIKey: OYHJSVLAAIHAKQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone (CID 123893377) is 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone is C=C(CCc1cc(-c2ccc3c(c2)N(C(=O)C2CC2)CC(C)N3C(C)=O)ccc1C)S(C)(=O)=O.

What is the InChIKey of 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone?

The InChIKey is OYHJSVLAAIHAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-17-6-8-23(14-22(17)9-7-19(3)34(5,32)33)24-12-13-25-26(15-24)28(27(31)21-10-11-21)16-18(2)29(25)20(4)30/h6,8,12-15,18,21H,3,7,9-11,16H2,1-2,4-5H3.

What are the key properties of 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone?

1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 480.63 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-3-(3-methylsulfonylbut-3-enyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 123893377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).