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

C25H31N7O4S — CID 59353081

IUPAC2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CN(C)C)n2)c1
InChIInChI=1S/C25H31N7O4S/c1-31(2)15-22-29-23(16-32(22)3)37(34,35)30-25-24(26-19-9-5-6-10-20(19)27-25)28-21-14-18(36-4)12-11-17(21)8-7-13-33/h5-6,9-12,14,16,33H,7-8,13,15H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyWODOGQVXCIUUBL-UHFFFAOYSA-N
MW525.64 g/mol
LogP2.90
Rot. Bonds11

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

2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 59353081) has the molecular formula C25H31N7O4S and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID59353081
Molecular FormulaC25H31N7O4S
Molecular Weight525.64 g/mol
Exact Mass525.22
IUPAC Name2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CN(C)C)n2)c1
InChIInChI=1S/C25H31N7O4S/c1-31(2)15-22-29-23(16-32(22)3)37(34,35)30-25-24(26-19-9-5-6-10-20(19)27-25)28-21-14-18(36-4)12-11-17(21)8-7-13-33/h5-6,9-12,14,16,33H,7-8,13,15H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyWODOGQVXCIUUBL-UHFFFAOYSA-N
XLogP2.90
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of 2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 59353081) is 2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for 2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CN(C)C)n2)c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is WODOGQVXCIUUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4S/c1-31(2)15-22-29-23(16-32(22)3)37(34,35)30-25-24(26-19-9-5-6-10-20(19)27-25)28-21-14-18(36-4)12-11-17(21)8-7-13-33/h5-6,9-12,14,16,33H,7-8,13,15H2,1-4H3,(H,26,28)(H,27,30).
What are the key properties of 2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 525.64 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 59353081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).