2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide

C27H28N4O5S — CID 42912899

IUPAC2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C27H28N4O5S/c1-17-8-13-22(18(2)14-17)29-26(33)15-25-27(34)30-23-6-4-5-7-24(23)31(25)37(35,36)21-11-9-20(10-12-21)16-28-19(3)32/h4-14,25H,15-16H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyPDHDAEHQLSDXIO-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.48
Rot. Bonds7

About 2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide

2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 42912899) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID42912899
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Name2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C27H28N4O5S/c1-17-8-13-22(18(2)14-17)29-26(33)15-25-27(34)30-23-6-4-5-7-24(23)31(25)37(35,36)21-11-9-20(10-12-21)16-28-19(3)32/h4-14,25H,15-16H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyPDHDAEHQLSDXIO-UHFFFAOYSA-N
XLogP3.48
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide (CID 42912899) is 2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide is CC(=O)NCc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of 2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is PDHDAEHQLSDXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-17-8-13-22(18(2)14-17)29-26(33)15-25-27(34)30-23-6-4-5-7-24(23)31(25)37(35,36)21-11-9-20(10-12-21)16-28-19(3)32/h4-14,25H,15-16H2,1-3H3,(H,28,32)(H,29,33)(H,30,34).
What are the key properties of 2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide?
2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 520.61 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 42912899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).