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

C24H29N7O3S — CID 59353086

IUPACN-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CCCN(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C24H29N7O3S/c1-30(2)13-7-8-17-11-12-18(34-4)14-21(17)28-23-24(27-20-10-6-5-9-19(20)26-23)29-35(32,33)22-15-31(3)16-25-22/h5-6,9-12,14-16H,7-8,13H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyQWEMUYOOFIYUGR-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.41
Rot. Bonds10

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

N-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 59353086) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID59353086
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC NameN-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CCCN(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C24H29N7O3S/c1-30(2)13-7-8-17-11-12-18(34-4)14-21(17)28-23-24(27-20-10-6-5-9-19(20)26-23)29-35(32,33)22-15-31(3)16-25-22/h5-6,9-12,14-16H,7-8,13H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyQWEMUYOOFIYUGR-UHFFFAOYSA-N
XLogP3.41
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 59353086) is N-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CCCN(C)C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is QWEMUYOOFIYUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-30(2)13-7-8-17-11-12-18(34-4)14-21(17)28-23-24(27-20-10-6-5-9-19(20)26-23)29-35(32,33)22-15-31(3)16-25-22/h5-6,9-12,14-16H,7-8,13H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 495.61 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-(dimethylamino)propyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 59353086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).