methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate

C27H26ClN3O6S — CID 22065077

IUPACmethyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CC2C(=O)Nc3ccccc3N2S(=O)(=O)c2cc(C)c(Cl)cc2C)cc1
InChIInChI=1S/C27H26ClN3O6S/c1-16-13-24(17(2)12-20(16)28)38(35,36)31-22-7-5-4-6-21(22)30-26(33)23(31)14-25(32)29-15-18-8-10-19(11-9-18)27(34)37-3/h4-13,23H,14-15H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyLPSKTDYHHKJDSM-UHFFFAOYSA-N
MW556.04 g/mol
LogP3.97
Rot. Bonds7

About methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate (PubChem CID 22065077) has the molecular formula C27H26ClN3O6S and a molecular weight of 556.04 g/mol. Its IUPAC name is methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate
PubChem CID22065077
Molecular FormulaC27H26ClN3O6S
Molecular Weight556.04 g/mol
Exact Mass555.12
IUPAC Namemethyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CC2C(=O)Nc3ccccc3N2S(=O)(=O)c2cc(C)c(Cl)cc2C)cc1
InChIInChI=1S/C27H26ClN3O6S/c1-16-13-24(17(2)12-20(16)28)38(35,36)31-22-7-5-4-6-21(22)30-26(33)23(31)14-25(32)29-15-18-8-10-19(11-9-18)27(34)37-3/h4-13,23H,14-15H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyLPSKTDYHHKJDSM-UHFFFAOYSA-N
XLogP3.97
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.04
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

N-benzyl-2-[6,7-dichloro-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 22064827
2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide
CID 69038122
N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 87666844
2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide
CID 69041609
N-[2-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 22064926
2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide
CID 22064838
N-benzyl-2-[1-(3-chlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 22064876
2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]ethyl]acetamide
CID 69037965
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
2-[1-[4-(acetamidomethyl)phenyl]sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 42912899
2-[(2R)-1-(2,3-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-propan-2-ylacetamide
CID 69037010
N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide
CID 142205861

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate (CID 22065077) is methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CC2C(=O)Nc3ccccc3N2S(=O)(=O)c2cc(C)c(Cl)cc2C)cc1.
What is the InChIKey of methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate?
The InChIKey is LPSKTDYHHKJDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O6S/c1-16-13-24(17(2)12-20(16)28)38(35,36)31-22-7-5-4-6-21(22)30-26(33)23(31)14-25(32)29-15-18-8-10-19(11-9-18)27(34)37-3/h4-13,23H,14-15H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate has a molecular weight of 556.04 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 22065077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).