N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C30H39N7O3S — CID 24993119

About N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24993119) has the molecular formula C30H39N7O3S and a molecular weight of 577.76 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
• PubChem CID: 24993119
• Molecular Formula: C30H39N7O3S
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.28
• IUPAC Name: N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
• SMILES: COc1ccc(CC2CC(C)(C)N(C)C(C)(C)C2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
• InChI: InChI=1S/C30H39N7O3S/c1-29(2)16-20(17-30(3,4)37(29)6)14-21-12-13-22(40-7)15-25(21)34-27-28(33-24-11-9-8-10-23(24)32-27)35-41(38,39)26-18-36(5)19-31-26/h8-13,15,18-20H,14,16-17H2,1-7H3,(H,32,34)(H,33,35)
• InChIKey: BGOJBPZDJDYKDC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?

The IUPAC name of N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24993119) is N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

What is the SMILES notation for N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?

The canonical SMILES for N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CC2CC(C)(C)N(C)C(C)(C)C2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.

What is the InChIKey of N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?

The InChIKey is BGOJBPZDJDYKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3S/c1-29(2)16-20(17-30(3,4)37(29)6)14-21-12-13-22(40-7)15-25(21)34-27-28(33-24-11-9-8-10-23(24)32-27)35-41(38,39)26-18-36(5)19-31-26/h8-13,15,18-20H,14,16-17H2,1-7H3,(H,32,34)(H,33,35).

What are the key properties of N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?

N-[3-[5-methoxy-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 577.76 g/mol, XLogP of 5.36, 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-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24993119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).