N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C22H25N7O3S — CID 59353100

IUPACN-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1cc(CN(C)C)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C22H25N7O3S/c1-28(2)12-15-9-16(11-17(10-15)32-4)24-21-22(26-19-8-6-5-7-18(19)25-21)27-33(30,31)20-13-29(3)14-23-20/h5-11,13-14H,12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyBOIQHTSBRSMNLF-UHFFFAOYSA-N
MW467.56 g/mol
LogP2.98
Rot. Bonds8

About N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 59353100) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID59353100
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC NameN-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1cc(CN(C)C)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C22H25N7O3S/c1-28(2)12-15-9-16(11-17(10-15)32-4)24-21-22(26-19-8-6-5-7-18(19)25-21)27-33(30,31)20-13-29(3)14-23-20/h5-11,13-14H,12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyBOIQHTSBRSMNLF-UHFFFAOYSA-N
XLogP2.98
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 59353100) is N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1cc(CN(C)C)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is BOIQHTSBRSMNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-28(2)12-15-9-16(11-17(10-15)32-4)24-21-22(26-19-8-6-5-7-18(19)25-21)27-33(30,31)20-13-29(3)14-23-20/h5-11,13-14H,12H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 467.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(dimethylamino)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 59353100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).