N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C26H31N7O3S — CID 24993116

About N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24993116) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
• PubChem CID: 24993116
• Molecular Formula: C26H31N7O3S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.22
• IUPAC Name: N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
• SMILES: COc1ccc(CC2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
• InChI: InChI=1S/C26H31N7O3S/c1-32-12-10-18(11-13-32)14-19-8-9-20(36-3)15-23(19)30-25-26(29-22-7-5-4-6-21(22)28-25)31-37(34,35)24-16-33(2)17-27-24/h4-9,15-18H,10-14H2,1-3H3,(H,28,30)(H,29,31)
• InChIKey: YSVFFRLLLRZCQS-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?

The IUPAC name of N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24993116) is N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

What is the SMILES notation for N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?

The canonical SMILES for N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CC2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.

What is the InChIKey of N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?

The InChIKey is YSVFFRLLLRZCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-32-12-10-18(11-13-32)14-19-8-9-20(36-3)15-23(19)30-25-26(29-22-7-5-4-6-21(22)28-25)31-37(34,35)24-16-33(2)17-27-24/h4-9,15-18H,10-14H2,1-3H3,(H,28,30)(H,29,31).

What are the key properties of N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?

N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 521.65 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24993116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).