4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide

C27H28N4O5S — CID 149259706

IUPAC4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide
SMILESCOc1cc(C)c(OC)c(Nc2nc3ccccc3nc2CS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C27H28N4O5S/c1-17-14-19(35-4)15-23(25(17)36-5)30-26-24(28-21-8-6-7-9-22(21)29-26)16-37(33,34)20-12-10-18(11-13-20)27(32)31(2)3/h6-15H,16H2,1-5H3,(H,29,30)
InChIKeyXOZMVPVRCUQHBB-UHFFFAOYSA-N
MW520.61 g/mol
LogP4.37
Rot. Bonds8

About 4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide

4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide (PubChem CID 149259706) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide
PubChem CID149259706
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Name4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide
SMILESCOc1cc(C)c(OC)c(Nc2nc3ccccc3nc2CS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C27H28N4O5S/c1-17-14-19(35-4)15-23(25(17)36-5)30-26-24(28-21-8-6-7-9-22(21)29-26)16-37(33,34)20-12-10-18(11-13-20)27(32)31(2)3/h6-15H,16H2,1-5H3,(H,29,30)
InChIKeyXOZMVPVRCUQHBB-UHFFFAOYSA-N
XLogP4.37
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide
CID 56966113
N-(3,5-dimethoxyphenyl)-3-[[3-(methylamino)phenyl]sulfonylmethyl]quinoxalin-2-amine
CID 58274304
3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide
CID 122642854
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-4-oxopentanamide
CID 58274510
2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methylsulfonyl]phenyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 58274231
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
N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 56966768
N-[3-[[3-(3,5-dimethoxyphenoxy)quinoxalin-2-yl]methylsulfonyl]phenyl]hydroxylamine
CID 152888652
N-[3-(4-bromo-2-methylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 2033586
N-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]methoxy]-N-methoxybenzenesulfonamide
CID 140566854
N'-(3-benzylquinoxalin-2-yl)-4-methoxybenzohydrazide
CID 118731256

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide (CID 149259706) is 4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide is COc1cc(C)c(OC)c(Nc2nc3ccccc3nc2CS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)c1.
What is the InChIKey of 4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide?
The InChIKey is XOZMVPVRCUQHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-17-14-19(35-4)15-23(25(17)36-5)30-26-24(28-21-8-6-7-9-22(21)29-26)16-37(33,34)20-12-10-18(11-13-20)27(32)31(2)3/h6-15H,16H2,1-5H3,(H,29,30).
What are the key properties of 4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide?
4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide has a molecular weight of 520.61 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 149259706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).