N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide

C24H28N6O4S2 — CID 143739522

IUPACN-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide
SMILESCOc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CSC)n2)c1
InChIInChI=1S/C24H28N6O4S2/c1-30-14-22(28-21(30)15-35-3)36(32,33)29-24-23(25-18-8-4-5-9-19(18)26-24)27-20-13-17(34-2)11-10-16(20)7-6-12-31/h4-5,8-11,13-14,31H,6-7,12,15H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyDAXPKOHZIQMMNV-UHFFFAOYSA-N
MW528.66 g/mol
LogP3.70
Rot. Bonds11

About N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide

N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide (PubChem CID 143739522) has the molecular formula C24H28N6O4S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide
PubChem CID143739522
Molecular FormulaC24H28N6O4S2
Molecular Weight528.66 g/mol
Exact Mass528.16
IUPAC NameN-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide
SMILESCOc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CSC)n2)c1
InChIInChI=1S/C24H28N6O4S2/c1-30-14-22(28-21(30)15-35-3)36(32,33)29-24-23(25-18-8-4-5-9-19(18)26-24)27-20-13-17(34-2)11-10-16(20)7-6-12-31/h4-5,8-11,13-14,31H,6-7,12,15H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyDAXPKOHZIQMMNV-UHFFFAOYSA-N
XLogP3.70
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide with MolForge

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Related Compounds

2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 59353081
2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium
CID 68701810
N-[3-[5-methoxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]ethanesulfonamide
CID 143739508
N-[3-[2-[(2R)-2,3-dihydroxypropyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 68701562
CID 68699737
CID 68699737
N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide
CID 24992143
N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 139456871
2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 68994277
N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 139456859
N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 59352972
1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide
CID 24992801
(2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide
CID 163974077

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide?
The IUPAC name of N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide (CID 143739522) is N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide?
The canonical SMILES for N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide is COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CSC)n2)c1.
What is the InChIKey of N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide?
The InChIKey is DAXPKOHZIQMMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S2/c1-30-14-22(28-21(30)15-35-3)36(32,33)29-24-23(25-18-8-4-5-9-19(18)26-24)27-20-13-17(34-2)11-10-16(20)7-6-12-31/h4-5,8-11,13-14,31H,6-7,12,15H2,1-3H3,(H,25,27)(H,26,29).
What are the key properties of N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide?
N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide has a molecular weight of 528.66 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide is sourced from PubChem (CID 143739522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).