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

C23H27N7O3S — CID 139456859

IUPACN-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCN(C)CCCc1ccc(O)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C23H27N7O3S/c1-29(2)12-6-7-16-10-11-17(31)13-20(16)27-22-23(26-19-9-5-4-8-18(19)25-22)28-34(32,33)21-14-30(3)15-24-21/h4-5,8-11,13-15,31H,6-7,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyAERVZSQHGQSJEF-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.11
Rot. Bonds9

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

N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 139456859) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID139456859
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC NameN-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCN(C)CCCc1ccc(O)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C23H27N7O3S/c1-29(2)12-6-7-16-10-11-17(31)13-20(16)27-22-23(26-19-9-5-4-8-18(19)25-22)28-34(32,33)21-14-30(3)15-24-21/h4-5,8-11,13-15,31H,6-7,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyAERVZSQHGQSJEF-UHFFFAOYSA-N
XLogP3.11
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 139456871
N-[3-[2-[(2R)-2,3-dihydroxypropyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 68701562
N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 122642856
N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide
CID 139456782
N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 59352972
2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 59353081
N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 24994381
[5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate
CID 122636226
N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide
CID 143739522
N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 139457086
1-methyl-N-[2-(methylaminomethyl)phenyl]imidazole-4-sulfonamide
CID 55068374
N-(4-bromo-2-hydroxyphenyl)-1-methylimidazole-4-sulfonamide
CID 71927149

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 139456859) is N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is CN(C)CCCc1ccc(O)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1.
What is the InChIKey of N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is AERVZSQHGQSJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-29(2)12-6-7-16-10-11-17(31)13-20(16)27-22-23(26-19-9-5-4-8-18(19)25-22)28-34(32,33)21-14-30(3)15-24-21/h4-5,8-11,13-15,31H,6-7,12H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 481.58 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 139456859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).