1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one

C26H24N2O3S — CID 58274360

IUPAC1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(Cc2nc3ccccc3nc2CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N2O3S/c1-18-7-13-22(14-8-18)32(30,31)17-26-25(27-23-5-3-4-6-24(23)28-26)16-21-11-9-20(10-12-21)15-19(2)29/h3-14H,15-17H2,1-2H3
InChIKeyZUTFLECOSXLGPQ-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.63
Rot. Bonds7

About 1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one

1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one (PubChem CID 58274360) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one
PubChem CID58274360
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(Cc2nc3ccccc3nc2CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N2O3S/c1-18-7-13-22(14-8-18)32(30,31)17-26-25(27-23-5-3-4-6-24(23)28-26)16-21-11-9-20(10-12-21)15-19(2)29/h3-14H,15-17H2,1-2H3
InChIKeyZUTFLECOSXLGPQ-UHFFFAOYSA-N
XLogP4.63
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one?
The IUPAC name of 1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one (CID 58274360) is 1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one is CC(=O)Cc1ccc(Cc2nc3ccccc3nc2CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one?
The InChIKey is ZUTFLECOSXLGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-18-7-13-22(14-8-18)32(30,31)17-26-25(27-23-5-3-4-6-24(23)28-26)16-21-11-9-20(10-12-21)15-19(2)29/h3-14H,15-17H2,1-2H3.
What are the key properties of 1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one?
1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one has a molecular weight of 444.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[(4-methylphenyl)sulfonylmethyl]quinoxalin-2-yl]methyl]phenyl]propan-2-one is sourced from PubChem (CID 58274360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).