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

C27H31N7O4S — CID 24993449

IUPACN-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2CCN(C(C)=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C27H31N7O4S/c1-18(35)34-12-10-19(11-13-34)14-20-8-9-21(38-3)15-24(20)31-26-27(30-23-7-5-4-6-22(23)29-26)32-39(36,37)25-16-33(2)17-28-25/h4-9,15-17,19H,10-14H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyWLHGWDMZPCYROT-UHFFFAOYSA-N
MW549.66 g/mol
LogP3.72
Rot. Bonds8

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

N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24993449) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID24993449
Molecular FormulaC27H31N7O4S
Molecular Weight549.66 g/mol
Exact Mass549.22
IUPAC NameN-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2CCN(C(C)=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C27H31N7O4S/c1-18(35)34-12-10-19(11-13-34)14-20-8-9-21(38-3)15-24(20)31-26-27(30-23-7-5-4-6-22(23)29-26)32-39(36,37)25-16-33(2)17-28-25/h4-9,15-17,19H,10-14H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyWLHGWDMZPCYROT-UHFFFAOYSA-N
XLogP3.72
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24993449) is N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CC2CCN(C(C)=O)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is WLHGWDMZPCYROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-18(35)34-12-10-19(11-13-34)14-20-8-9-21(38-3)15-24(20)31-26-27(30-23-7-5-4-6-22(23)29-26)32-39(36,37)25-16-33(2)17-28-25/h4-9,15-17,19H,10-14H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 549.66 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1-acetylpiperidin-4-yl)methyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24993449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).