N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide

C29H26N6O5S — CID 70907027

IUPACN-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide
SMILESCOc1cc(CO)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)c3ncccc3C)c2)c1
InChIInChI=1S/C29H26N6O5S/c1-18-7-6-12-30-26(18)29(37)32-20-8-5-9-23(16-20)41(38,39)35-28-27(33-24-10-3-4-11-25(24)34-28)31-21-13-19(17-36)14-22(15-21)40-2/h3-16,36H,17H2,1-2H3,(H,31,33)(H,32,37)(H,34,35)
InChIKeyQEDDBNUQXUJPLT-UHFFFAOYSA-N
MW570.63 g/mol
LogP4.63
Rot. Bonds9

About N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide

N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide (PubChem CID 70907027) has the molecular formula C29H26N6O5S and a molecular weight of 570.63 g/mol. Its IUPAC name is N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide
PubChem CID70907027
Molecular FormulaC29H26N6O5S
Molecular Weight570.63 g/mol
Exact Mass570.17
IUPAC NameN-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide
SMILESCOc1cc(CO)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)c3ncccc3C)c2)c1
InChIInChI=1S/C29H26N6O5S/c1-18-7-6-12-30-26(18)29(37)32-20-8-5-9-23(16-20)41(38,39)35-28-27(33-24-10-3-4-11-25(24)34-28)31-21-13-19(17-36)14-22(15-21)40-2/h3-16,36H,17H2,1-2H3,(H,31,33)(H,32,37)(H,34,35)
InChIKeyQEDDBNUQXUJPLT-UHFFFAOYSA-N
XLogP4.63
TPSA155.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide (CID 70907027) is N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide is COc1cc(CO)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)c3ncccc3C)c2)c1.
What is the InChIKey of N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide?
The InChIKey is QEDDBNUQXUJPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O5S/c1-18-7-6-12-30-26(18)29(37)32-20-8-5-9-23(16-20)41(38,39)35-28-27(33-24-10-3-4-11-25(24)34-28)31-21-13-19(17-36)14-22(15-21)40-2/h3-16,36H,17H2,1-2H3,(H,31,33)(H,32,37)(H,34,35).
What are the key properties of N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide?
N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide has a molecular weight of 570.63 g/mol, XLogP of 4.63, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 70907027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).