N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine

C17H17N3O3S — CID 56781418

IUPACN-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine
SMILESCS(=O)(=O)c1ccc(OCCNc2cnc3ccccc3n2)cc1
InChIInChI=1S/C17H17N3O3S/c1-24(21,22)14-8-6-13(7-9-14)23-11-10-18-17-12-19-15-4-2-3-5-16(15)20-17/h2-9,12H,10-11H2,1H3,(H,18,20)
InChIKeyJUCIRVNYSMZQHF-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.52
Rot. Bonds6

About N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine

N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine (PubChem CID 56781418) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine.

Molecular Properties

Compound NameN-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine
PubChem CID56781418
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine
SMILESCS(=O)(=O)c1ccc(OCCNc2cnc3ccccc3n2)cc1
InChIInChI=1S/C17H17N3O3S/c1-24(21,22)14-8-6-13(7-9-14)23-11-10-18-17-12-19-15-4-2-3-5-16(15)20-17/h2-9,12H,10-11H2,1H3,(H,18,20)
InChIKeyJUCIRVNYSMZQHF-UHFFFAOYSA-N
XLogP2.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine?
The IUPAC name of N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine (CID 56781418) is N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine.
What is the SMILES notation for N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine?
The canonical SMILES for N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine is CS(=O)(=O)c1ccc(OCCNc2cnc3ccccc3n2)cc1.
What is the InChIKey of N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine?
The InChIKey is JUCIRVNYSMZQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-24(21,22)14-8-6-13(7-9-14)23-11-10-18-17-12-19-15-4-2-3-5-16(15)20-17/h2-9,12H,10-11H2,1H3,(H,18,20).
What are the key properties of N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine?
N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine has a molecular weight of 343.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonylphenoxy)ethyl]quinoxalin-2-amine is sourced from PubChem (CID 56781418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).