2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C29H39N7O6S — CID 68994277

About 2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 68994277) has the molecular formula C29H39N7O6S and a molecular weight of 613.74 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: 2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
• PubChem CID: 68994277
• Molecular Formula: C29H39N7O6S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.27
• IUPAC Name: 2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
• SMILES: CCN(CC)Cc1nc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2OCCC(C)O)cn1C
• InChI: InChI=1S/C29H39N7O6S/c1-7-36(8-2)17-25-33-26(18-35(25)4)43(38,39)34-29-28(30-21-11-9-10-12-22(21)31-29)32-23-15-20(40-5)16-24(41-6)27(23)42-14-13-19(3)37/h9-12,15-16,18-19,37H,7-8,13-14,17H2,1-6H3,(H,30,32)(H,31,34)
• InChIKey: ZRRKNCNZJLSCCR-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 152.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?

The IUPAC name of 2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 68994277) is 2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

What is the SMILES notation for 2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?

The canonical SMILES for 2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is CCN(CC)Cc1nc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2OCCC(C)O)cn1C.

What is the InChIKey of 2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?

The InChIKey is ZRRKNCNZJLSCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O6S/c1-7-36(8-2)17-25-33-26(18-35(25)4)43(38,39)34-29-28(30-21-11-9-10-12-22(21)31-29)32-23-15-20(40-5)16-24(41-6)27(23)42-14-13-19(3)37/h9-12,15-16,18-19,37H,7-8,13-14,17H2,1-6H3,(H,30,32)(H,31,34).

What are the key properties of 2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?

2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 613.74 g/mol, XLogP of 3.92, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylaminomethyl)-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 68994277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).