N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide

C29H31N5O6S — CID 58274249

IUPACN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide
SMILESCOc1cc(Nc2nc3ccccc3nc2CS(=O)(=O)c2cccc(NC(=O)CN3CCOCC3)c2)cc(OC)c1
InChIInChI=1S/C29H31N5O6S/c1-38-22-14-21(15-23(17-22)39-2)31-29-27(32-25-8-3-4-9-26(25)33-29)19-41(36,37)24-7-5-6-20(16-24)30-28(35)18-34-10-12-40-13-11-34/h3-9,14-17H,10-13,18-19H2,1-2H3,(H,30,35)(H,31,33)
InChIKeyQPKUPKVNKNTTBW-UHFFFAOYSA-N
MW577.66 g/mol
LogP3.64
Rot. Bonds10

About N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide

N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide (PubChem CID 58274249) has the molecular formula C29H31N5O6S and a molecular weight of 577.66 g/mol. Its IUPAC name is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide
PubChem CID58274249
Molecular FormulaC29H31N5O6S
Molecular Weight577.66 g/mol
Exact Mass577.20
IUPAC NameN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide
SMILESCOc1cc(Nc2nc3ccccc3nc2CS(=O)(=O)c2cccc(NC(=O)CN3CCOCC3)c2)cc(OC)c1
InChIInChI=1S/C29H31N5O6S/c1-38-22-14-21(15-23(17-22)39-2)31-29-27(32-25-8-3-4-9-26(25)33-29)19-41(36,37)24-7-5-6-20(16-24)30-28(35)18-34-10-12-40-13-11-34/h3-9,14-17H,10-13,18-19H2,1-2H3,(H,30,35)(H,31,33)
InChIKeyQPKUPKVNKNTTBW-UHFFFAOYSA-N
XLogP3.64
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 53.64
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-(4-methylpiperazin-1-yl)acetamide
CID 58274225
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-(3,5-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
2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 58274231
2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249165

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide (CID 58274249) is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide is COc1cc(Nc2nc3ccccc3nc2CS(=O)(=O)c2cccc(NC(=O)CN3CCOCC3)c2)cc(OC)c1.
What is the InChIKey of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide?
The InChIKey is QPKUPKVNKNTTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6S/c1-38-22-14-21(15-23(17-22)39-2)31-29-27(32-25-8-3-4-9-26(25)33-29)19-41(36,37)24-7-5-6-20(16-24)30-28(35)18-34-10-12-40-13-11-34/h3-9,14-17H,10-13,18-19H2,1-2H3,(H,30,35)(H,31,33).
What are the key properties of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide?
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-2-morpholin-4-ylacetamide has a molecular weight of 577.66 g/mol, XLogP of 3.64, 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-morpholin-4-ylacetamide is sourced from PubChem (CID 58274249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).