N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide

C22H26N4O4S — CID 24992797

IUPACN-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1
InChIInChI=1S/C22H26N4O4S/c1-29-17-8-7-16(13-15-9-11-30-12-10-15)20(14-17)25-21-22(26-31(2,27)28)24-19-6-4-3-5-18(19)23-21/h3-8,14-15H,9-13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyLQPZOMPBJZRJRP-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.72
Rot. Bonds7

About N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide

N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide (PubChem CID 24992797) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide
PubChem CID24992797
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1
InChIInChI=1S/C22H26N4O4S/c1-29-17-8-7-16(13-15-9-11-30-12-10-15)20(14-17)25-21-22(26-31(2,27)28)24-19-6-4-3-5-18(19)23-21/h3-8,14-15H,9-13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyLQPZOMPBJZRJRP-UHFFFAOYSA-N
XLogP3.72
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide (CID 24992797) is N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide is COc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is LQPZOMPBJZRJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-29-17-8-7-16(13-15-9-11-30-12-10-15)20(14-17)25-21-22(26-31(2,27)28)24-19-6-4-3-5-18(19)23-21/h3-8,14-15H,9-13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide?
N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 442.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-(oxan-4-ylmethyl)anilino]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 24992797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).