N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane

C31H33N7O5S — CID 159392806

About N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane

N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane (PubChem CID 159392806) has the molecular formula C31H33N7O5S and a molecular weight of 615.72 g/mol. Its IUPAC name is N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane.

Molecular Properties

• Compound Name: N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane
• PubChem CID: 159392806
• Molecular Formula: C31H33N7O5S
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.23
• IUPAC Name: N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane
• SMILES: C.COc1cc(O)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN(C)Cc3cccnc3)c2)c1
• InChI: InChI=1S/C30H29N7O5S.CH4/c1-37(18-20-7-6-12-31-17-20)19-28(39)32-21-8-5-9-25(15-21)43(40,41)36-30-29(34-26-10-3-4-11-27(26)35-30)33-22-13-23(38)16-24(14-22)42-2;/h3-17,38H,18-19H2,1-2H3,(H,32,39)(H,33,34)(H,35,36);1H4
• InChIKey: LMIIYSFENUHVCH-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 158.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane?

The IUPAC name of N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane (CID 159392806) is N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane.

What is the SMILES notation for N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane?

The canonical SMILES for N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane is C.COc1cc(O)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN(C)Cc3cccnc3)c2)c1.

What is the InChIKey of N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane?

The InChIKey is LMIIYSFENUHVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O5S.CH4/c1-37(18-20-7-6-12-31-17-20)19-28(39)32-21-8-5-9-25(15-21)43(40,41)36-30-29(34-26-10-3-4-11-27(26)35-30)33-22-13-23(38)16-24(14-22)42-2;/h3-17,38H,18-19H2,1-2H3,(H,32,39)(H,33,34)(H,35,36);1H4.

What are the key properties of N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane?

N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane has a molecular weight of 615.72 g/mol, XLogP of 4.99, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide;methane is sourced from PubChem (CID 159392806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).