N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

C30H34N6O5S — CID 58274225

IUPACN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1cc(Nc2nc3ccccc3nc2CS(=O)(=O)c2cccc(NC(=O)CN3CCN(C)CC3)c2)cc(OC)c1
InChIInChI=1S/C30H34N6O5S/c1-35-11-13-36(14-12-35)19-29(37)31-21-7-6-8-25(17-21)42(38,39)20-28-30(34-27-10-5-4-9-26(27)33-28)32-22-15-23(40-2)18-24(16-22)41-3/h4-10,15-18H,11-14,19-20H2,1-3H3,(H,31,37)(H,32,34)
InChIKeyARXUYDPHBDMMFK-UHFFFAOYSA-N
MW590.71 g/mol
LogP3.55
Rot. Bonds10

About N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 58274225) has the molecular formula C30H34N6O5S and a molecular weight of 590.71 g/mol. Its IUPAC name is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID58274225
Molecular FormulaC30H34N6O5S
Molecular Weight590.71 g/mol
Exact Mass590.23
IUPAC NameN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1cc(Nc2nc3ccccc3nc2CS(=O)(=O)c2cccc(NC(=O)CN3CCN(C)CC3)c2)cc(OC)c1
InChIInChI=1S/C30H34N6O5S/c1-35-11-13-36(14-12-35)19-29(37)31-21-7-6-8-25(17-21)42(38,39)20-28-30(34-27-10-5-4-9-26(27)33-28)32-22-15-23(40-2)18-24(16-22)41-3/h4-10,15-18H,11-14,19-20H2,1-3H3,(H,31,37)(H,32,34)
InChIKeyARXUYDPHBDMMFK-UHFFFAOYSA-N
XLogP3.55
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.71
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide
CID 58274249
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-4-oxopentanamide
CID 58274510
N-(3,5-dimethoxyphenyl)-3-[[3-(methylamino)phenyl]sulfonylmethyl]quinoxalin-2-amine
CID 58274304
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 57448552
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[4-(methylamino)piperidin-1-yl]acetamide
CID 57448504
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(4-propylpiperidin-1-yl)acetamide
CID 57448602
2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249191
2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 70907006
2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 58274231
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetamide;hydrochloride
CID 2958479
2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
CID 174609790
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide
CID 57448518

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 58274225) is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is COc1cc(Nc2nc3ccccc3nc2CS(=O)(=O)c2cccc(NC(=O)CN3CCN(C)CC3)c2)cc(OC)c1.
What is the InChIKey of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is ARXUYDPHBDMMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5S/c1-35-11-13-36(14-12-35)19-29(37)31-21-7-6-8-25(17-21)42(38,39)20-28-30(34-27-10-5-4-9-26(27)33-28)32-22-15-23(40-2)18-24(16-22)41-3/h4-10,15-18H,11-14,19-20H2,1-3H3,(H,31,37)(H,32,34).
What are the key properties of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 590.71 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 58274225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).