3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine

C22H20N4O3S — CID 122690804

IUPAC3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
SMILESCCOc1cccc(-c2nc3cc(N)ccc3nc2-c2cnccc2S(C)(=O)=O)c1
InChIInChI=1S/C22H20N4O3S/c1-3-29-16-6-4-5-14(11-16)21-22(17-13-24-10-9-20(17)30(2,27)28)25-18-8-7-15(23)12-19(18)26-21/h4-13H,3,23H2,1-2H3
InChIKeyVSJIEQKCCBBANE-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.74
Rot. Bonds5

About 3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine

3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine (PubChem CID 122690804) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
PubChem CID122690804
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
SMILESCCOc1cccc(-c2nc3cc(N)ccc3nc2-c2cnccc2S(C)(=O)=O)c1
InChIInChI=1S/C22H20N4O3S/c1-3-29-16-6-4-5-14(11-16)21-22(17-13-24-10-9-20(17)30(2,27)28)25-18-8-7-15(23)12-19(18)26-21/h4-13H,3,23H2,1-2H3
InChIKeyVSJIEQKCCBBANE-UHFFFAOYSA-N
XLogP3.74
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The IUPAC name of 3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine (CID 122690804) is 3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine.
What is the SMILES notation for 3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The canonical SMILES for 3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine is CCOc1cccc(-c2nc3cc(N)ccc3nc2-c2cnccc2S(C)(=O)=O)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The InChIKey is VSJIEQKCCBBANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-3-29-16-6-4-5-14(11-16)21-22(17-13-24-10-9-20(17)30(2,27)28)25-18-8-7-15(23)12-19(18)26-21/h4-13H,3,23H2,1-2H3.
What are the key properties of 3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine has a molecular weight of 420.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine is sourced from PubChem (CID 122690804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).