N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide

C19H22N4O4S — CID 24992466

IUPACN-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1
InChIInChI=1S/C19H22N4O4S/c1-27-14-10-9-13(6-5-11-24)17(12-14)22-18-19(23-28(2,25)26)21-16-8-4-3-7-15(16)20-18/h3-4,7-10,12,24H,5-6,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyYHDXBPYQYJDDGG-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.68
Rot. Bonds8

About N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide

N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide (PubChem CID 24992466) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide
PubChem CID24992466
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC NameN-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1
InChIInChI=1S/C19H22N4O4S/c1-27-14-10-9-13(6-5-11-24)17(12-14)22-18-19(23-28(2,25)26)21-16-8-4-3-7-15(16)20-18/h3-4,7-10,12,24H,5-6,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyYHDXBPYQYJDDGG-UHFFFAOYSA-N
XLogP2.68
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide (CID 24992466) is N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide is COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is YHDXBPYQYJDDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-27-14-10-9-13(6-5-11-24)17(12-14)22-18-19(23-28(2,25)26)21-16-8-4-3-7-15(16)20-18/h3-4,7-10,12,24H,5-6,11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide?
N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 24992466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).