N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C25H28N6O4S — CID 24992796

IUPACN-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C25H28N6O4S/c1-31-15-23(26-16-31)36(32,33)30-25-24(27-20-5-3-4-6-21(20)28-25)29-22-14-19(34-2)8-7-18(22)13-17-9-11-35-12-10-17/h3-8,14-17H,9-13H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyVDRJEEVDUHWEBX-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.89
Rot. Bonds8

About N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24992796) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID24992796
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC NameN-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C25H28N6O4S/c1-31-15-23(26-16-31)36(32,33)30-25-24(27-20-5-3-4-6-21(20)28-25)29-22-14-19(34-2)8-7-18(22)13-17-9-11-35-12-10-17/h3-8,14-17H,9-13H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyVDRJEEVDUHWEBX-UHFFFAOYSA-N
XLogP3.89
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide with MolForge

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Related Compounds

4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide
CID 52932915
N-{3-[(2,5-dimethoxyphenyl)amino]quinoxalin-2-yl}-1-methyl-1H-imidazole-4-sulfonamide
CID 16045836
N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
CID 24884531
methyl 4-methoxy-2-[(3-{[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}quinoxalin-2-yl)amino]benzoate
CID 24992460
N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide
CID 24992797
N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
CID 24992798
N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 24992800
N-(3-{[2-(2-hydroxyethyl)-5-methoxyphenyl]amino}quinoxalin-2-yl)-1-methyl-1H-imidazole-4-sulfonamide
CID 24992804
4-fluoro-N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]benzenesulfonamide
CID 24993115
N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 24993116
N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
CID 24993117
N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]methanesulfonamide
CID 24993118

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24992796) is N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is VDRJEEVDUHWEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-31-15-23(26-16-31)36(32,33)30-25-24(27-20-5-3-4-6-21(20)28-25)29-22-14-19(34-2)8-7-18(22)13-17-9-11-35-12-10-17/h3-8,14-17H,9-13H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 508.60 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24992796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).