2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide

C30H33N7O6S — CID 70907006

IUPAC2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
SMILESCOc1cc(CO)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN3CCN(C(C)=O)CC3)c2)c1
InChIInChI=1S/C30H33N7O6S/c1-20(39)37-12-10-36(11-13-37)18-28(40)31-22-6-5-7-25(17-22)44(41,42)35-30-29(33-26-8-3-4-9-27(26)34-30)32-23-14-21(19-38)15-24(16-23)43-2/h3-9,14-17,38H,10-13,18-19H2,1-2H3,(H,31,40)(H,32,33)(H,34,35)
InChIKeyYPVYAWIDBASGFU-UHFFFAOYSA-N
MW619.70 g/mol
LogP2.78
Rot. Bonds10

About 2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide

2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (PubChem CID 70907006) has the molecular formula C30H33N7O6S and a molecular weight of 619.70 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
PubChem CID70907006
Molecular FormulaC30H33N7O6S
Molecular Weight619.70 g/mol
Exact Mass619.22
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
SMILESCOc1cc(CO)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN3CCN(C(C)=O)CC3)c2)c1
InChIInChI=1S/C30H33N7O6S/c1-20(39)37-12-10-36(11-13-37)18-28(40)31-22-6-5-7-25(17-22)44(41,42)35-30-29(33-26-8-3-4-9-27(26)34-30)32-23-14-21(19-38)15-24(16-23)43-2/h3-9,14-17,38H,10-13,18-19H2,1-2H3,(H,31,40)(H,32,33)(H,34,35)
InChIKeyYPVYAWIDBASGFU-UHFFFAOYSA-N
XLogP2.78
TPSA166.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.70
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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
2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249191
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(4-propylpiperidin-1-yl)acetamide
CID 57448602
2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 70906967
2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249165
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide
CID 57448518
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide
CID 57448579
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpropylamino)acetamide
CID 59272561
(2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide
CID 59249193
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 58274225
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide
CID 59249158

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (CID 70907006) is 2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is COc1cc(CO)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN3CCN(C(C)=O)CC3)c2)c1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?
The InChIKey is YPVYAWIDBASGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O6S/c1-20(39)37-12-10-36(11-13-37)18-28(40)31-22-6-5-7-25(17-22)44(41,42)35-30-29(33-26-8-3-4-9-27(26)34-30)32-23-14-21(19-38)15-24(16-23)43-2/h3-9,14-17,38H,10-13,18-19H2,1-2H3,(H,31,40)(H,32,33)(H,34,35).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?
2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 619.70 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 70907006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).