(2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride

C27H29ClN6O5S — CID 66617453

About (2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride

(2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 66617453) has the molecular formula C27H29ClN6O5S and a molecular weight of 585.09 g/mol. Its IUPAC name is (2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 66617453
• Molecular Formula: C27H29ClN6O5S
• Molecular Weight: 585.09 g/mol
• Exact Mass: 584.16
• IUPAC Name: (2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)[C@H]3CCCN3)c2)cc(OC)c1.Cl
• InChI: InChI=1S/C27H28N6O5S.ClH/c1-37-19-13-18(14-20(16-19)38-2)29-25-26(32-23-10-4-3-9-22(23)31-25)33-39(35,36)21-8-5-7-17(15-21)30-27(34)24-11-6-12-28-24;/h3-5,7-10,13-16,24,28H,6,11-12H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);1H/t24-;/m1./s1
• InChIKey: JYFBKQINAKNKAQ-GJFSDDNBSA-N
• XLogP: 4.30
• TPSA: 143.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.09
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride (CID 66617453) is (2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)[C@H]3CCCN3)c2)cc(OC)c1.Cl.

What is the InChIKey of (2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is JYFBKQINAKNKAQ-GJFSDDNBSA-N. The full InChI is InChI=1S/C27H28N6O5S.ClH/c1-37-19-13-18(14-20(16-19)38-2)29-25-26(32-23-10-4-3-9-22(23)31-25)33-39(35,36)21-8-5-7-17(15-21)30-27(34)24-11-6-12-28-24;/h3-5,7-10,13-16,24,28H,6,11-12H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);1H/t24-;/m1./s1.

What are the key properties of (2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride?

(2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 585.09 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 66617453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).