2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide

C32H30ClN5O5S — CID 70948870

IUPAC2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide
SMILESCc1cc(S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)N/C(=C/c2ccc(C#N)cc2)C(=O)N2CCCC2)c(C)cc1Cl
InChIInChI=1S/C32H30ClN5O5S/c1-20-16-29(21(2)15-24(20)33)44(42,43)38-27-8-4-3-7-25(27)36-31(40)28(38)18-30(39)35-26(32(41)37-13-5-6-14-37)17-22-9-11-23(19-34)12-10-22/h3-4,7-12,15-17,28H,5-6,13-14,18H2,1-2H3,(H,35,39)(H,36,40)/b26-17+
InChIKeyXDBQCZIBCYWTPE-YZSQISJMSA-N
MW632.14 g/mol
LogP4.51
Rot. Bonds7

About 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide

2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide (PubChem CID 70948870) has the molecular formula C32H30ClN5O5S and a molecular weight of 632.14 g/mol. Its IUPAC name is 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide
PubChem CID70948870
Molecular FormulaC32H30ClN5O5S
Molecular Weight632.14 g/mol
Exact Mass631.17
IUPAC Name2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide
SMILESCc1cc(S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)N/C(=C/c2ccc(C#N)cc2)C(=O)N2CCCC2)c(C)cc1Cl
InChIInChI=1S/C32H30ClN5O5S/c1-20-16-29(21(2)15-24(20)33)44(42,43)38-27-8-4-3-7-25(27)36-31(40)28(38)18-30(39)35-26(32(41)37-13-5-6-14-37)17-22-9-11-23(19-34)12-10-22/h3-4,7-12,15-17,28H,5-6,13-14,18H2,1-2H3,(H,35,39)(H,36,40)/b26-17+
InChIKeyXDBQCZIBCYWTPE-YZSQISJMSA-N
XLogP4.51
TPSA139.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.14
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide?
The IUPAC name of 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide (CID 70948870) is 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide.
What is the SMILES notation for 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide?
The canonical SMILES for 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide is Cc1cc(S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)N/C(=C/c2ccc(C#N)cc2)C(=O)N2CCCC2)c(C)cc1Cl.
What is the InChIKey of 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide?
The InChIKey is XDBQCZIBCYWTPE-YZSQISJMSA-N. The full InChI is InChI=1S/C32H30ClN5O5S/c1-20-16-29(21(2)15-24(20)33)44(42,43)38-27-8-4-3-7-25(27)36-31(40)28(38)18-30(39)35-26(32(41)37-13-5-6-14-37)17-22-9-11-23(19-34)12-10-22/h3-4,7-12,15-17,28H,5-6,13-14,18H2,1-2H3,(H,35,39)(H,36,40)/b26-17+.
What are the key properties of 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide?
2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide has a molecular weight of 632.14 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(E)-1-(4-cyanophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]acetamide is sourced from PubChem (CID 70948870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).