ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate

C28H31N5O8S — CID 56966553

About ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate

ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate (PubChem CID 56966553) has the molecular formula C28H31N5O8S and a molecular weight of 597.65 g/mol. Its IUPAC name is ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate
• PubChem CID: 56966553
• Molecular Formula: C28H31N5O8S
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.19
• IUPAC Name: ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2OCCCO)cc1
• InChI: InChI=1S/C28H31N5O8S/c1-4-40-28(35)29-18-10-12-20(13-11-18)42(36,37)33-27-26(30-21-8-5-6-9-22(21)31-27)32-23-16-19(38-2)17-24(39-3)25(23)41-15-7-14-34/h5-6,8-13,16-17,34H,4,7,14-15H2,1-3H3,(H,29,35)(H,30,32)(H,31,33)
• InChIKey: ZWLOPKZGRBQVBY-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 170.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate?

The IUPAC name of ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate (CID 56966553) is ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate.

What is the SMILES notation for ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate?

The canonical SMILES for ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate is CCOC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2OCCCO)cc1.

What is the InChIKey of ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate?

The InChIKey is ZWLOPKZGRBQVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O8S/c1-4-40-28(35)29-18-10-12-20(13-11-18)42(36,37)33-27-26(30-21-8-5-6-9-22(21)31-27)32-23-16-19(38-2)17-24(39-3)25(23)41-15-7-14-34/h5-6,8-13,16-17,34H,4,7,14-15H2,1-3H3,(H,29,35)(H,30,32)(H,31,33).

What are the key properties of ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate?

ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate has a molecular weight of 597.65 g/mol, XLogP of 4.52, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 56966553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).