1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone

C24H21F3N2O5S — CID 123588168

IUPAC1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccc(C(F)(F)F)o2)CC1C
InChIInChI=1S/C24H21F3N2O5S/c1-14-13-28(23(31)21-10-11-22(34-21)24(25,26)27)20-12-17(6-9-19(20)29(14)15(2)30)16-4-7-18(8-5-16)35(3,32)33/h4-12,14H,13H2,1-3H3
InChIKeyIEMSONOOETVRHC-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.77
Rot. Bonds3

About 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone

1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 123588168) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID123588168
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC Name1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccc(C(F)(F)F)o2)CC1C
InChIInChI=1S/C24H21F3N2O5S/c1-14-13-28(23(31)21-10-11-22(34-21)24(25,26)27)20-12-17(6-9-19(20)29(14)15(2)30)16-4-7-18(8-5-16)35(3,32)33/h4-12,14H,13H2,1-3H3
InChIKeyIEMSONOOETVRHC-UHFFFAOYSA-N
XLogP4.77
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-methyl-4-(5-methylsulfonylfuran-2-carbonyl)-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123605641
1-[(2S)-4-[5-(aminomethyl)furan-2-carbonyl]-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079402
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
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
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485
(3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carbaldehyde
CID 118079019
4-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-methylbenzenesulfonamide
CID 118080365
butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123180331
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079424
1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079753
1-[(2S)-6-(4-fluorophenyl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080057

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone (CID 123588168) is 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccc(C(F)(F)F)o2)CC1C.
What is the InChIKey of 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is IEMSONOOETVRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S/c1-14-13-28(23(31)21-10-11-22(34-21)24(25,26)27)20-12-17(6-9-19(20)29(14)15(2)30)16-4-7-18(8-5-16)35(3,32)33/h4-12,14H,13H2,1-3H3.
What are the key properties of 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 506.50 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)furan-2-carbonyl]-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 123588168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).