2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone

C30H28N4O5S — CID 58274231

IUPAC2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCOc1cc(Nc2nc3ccccc3nc2CS(=O)(=O)c2cccc(CC(=O)c3cccn3C)c2)cc(OC)c1
InChIInChI=1S/C30H28N4O5S/c1-34-13-7-12-28(34)29(35)15-20-8-6-9-24(14-20)40(36,37)19-27-30(33-26-11-5-4-10-25(26)32-27)31-21-16-22(38-2)18-23(17-21)39-3/h4-14,16-18H,15,19H2,1-3H3,(H,31,33)
InChIKeyXFGVTFJZLGEMEC-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.13
Rot. Bonds10

About 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone

2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 58274231) has the molecular formula C30H28N4O5S and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID58274231
Molecular FormulaC30H28N4O5S
Molecular Weight556.64 g/mol
Exact Mass556.18
IUPAC Name2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCOc1cc(Nc2nc3ccccc3nc2CS(=O)(=O)c2cccc(CC(=O)c3cccn3C)c2)cc(OC)c1
InChIInChI=1S/C30H28N4O5S/c1-34-13-7-12-28(34)29(35)15-20-8-6-9-24(14-20)40(36,37)19-27-30(33-26-11-5-4-10-25(26)32-27)31-21-16-22(38-2)18-23(17-21)39-3/h4-14,16-18H,15,19H2,1-3H3,(H,31,33)
InChIKeyXFGVTFJZLGEMEC-UHFFFAOYSA-N
XLogP5.13
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-[[3-(methylamino)phenyl]sulfonylmethyl]quinoxalin-2-amine
CID 58274304
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-4-oxopentanamide
CID 58274510
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]-2-morpholin-4-ylacetamide
CID 58274249
3-benzylsulfonyl-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine
CID 141211320
N-[3-[[3-(3,5-dimethoxyphenoxy)quinoxalin-2-yl]methylsulfonyl]phenyl]hydroxylamine
CID 152888652
N-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methoxy]-N-methoxybenzenesulfonamide
CID 140566854
4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide
CID 149259706
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]methyl]piperidine-4-carboxamide
CID 69010753
2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 174624329
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide
CID 57448579

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone (CID 58274231) is 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone is COc1cc(Nc2nc3ccccc3nc2CS(=O)(=O)c2cccc(CC(=O)c3cccn3C)c2)cc(OC)c1.
What is the InChIKey of 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is XFGVTFJZLGEMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5S/c1-34-13-7-12-28(34)29(35)15-20-8-6-9-24(14-20)40(36,37)19-27-30(33-26-11-5-4-10-25(26)32-27)31-21-16-22(38-2)18-23(17-21)39-3/h4-14,16-18H,15,19H2,1-3H3,(H,31,33).
What are the key properties of 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone?
2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 556.64 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 58274231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).