methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate

C26H26N4O6S — CID 141170275

IUPACmethyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C26H26N4O6S/c1-16(26(31)36-4)17-9-11-21(12-10-17)37(32,33)30-25-24(28-22-7-5-6-8-23(22)29-25)27-18-13-19(34-2)15-20(14-18)35-3/h5-16H,1-4H3,(H,27,28)(H,29,30)
InChIKeyVDQWGHIAHHXHBC-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.47
Rot. Bonds9

About methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate

methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate (PubChem CID 141170275) has the molecular formula C26H26N4O6S and a molecular weight of 522.58 g/mol. Its IUPAC name is methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate
PubChem CID141170275
Molecular FormulaC26H26N4O6S
Molecular Weight522.58 g/mol
Exact Mass522.16
IUPAC Namemethyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C26H26N4O6S/c1-16(26(31)36-4)17-9-11-21(12-10-17)37(32,33)30-25-24(28-22-7-5-6-8-23(22)29-25)27-18-13-19(34-2)15-20(14-18)35-3/h5-16H,1-4H3,(H,27,28)(H,29,30)
InChIKeyVDQWGHIAHHXHBC-UHFFFAOYSA-N
XLogP4.47
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate with MolForge

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Related Compounds

N-[3-[4-[(2S)-butan-2-yl]anilino]quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1400090
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1402865
3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 90796373
(2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide
CID 59249193
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide
CID 174548611
3-[[3-[(4-methoxyphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
CID 2068807
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249165
N-[3-[3-(fluoromethyl)-5-methoxyanilino]quinoxalin-2-yl]benzenesulfonamide
CID 70906976
N-[3-(3,4-dimethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1383356
4-bromo-N-[3-(4-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2837515
1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 57448487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate?
The IUPAC name of methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate (CID 141170275) is methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate is COC(=O)C(C)c1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate?
The InChIKey is VDQWGHIAHHXHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S/c1-16(26(31)36-4)17-9-11-21(12-10-17)37(32,33)30-25-24(28-22-7-5-6-8-23(22)29-25)27-18-13-19(34-2)15-20(14-18)35-3/h5-16H,1-4H3,(H,27,28)(H,29,30).
What are the key properties of methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate?
methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate has a molecular weight of 522.58 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 141170275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).