N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine

C21H15F3N4O3S — CID 122690854

IUPACN-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine
SMILESCS(=O)(=O)c1ccncc1Nc1cc(-c2cccc(OC(F)(F)F)c2)c2nccnc2c1
InChIInChI=1S/C21H15F3N4O3S/c1-32(29,30)19-5-6-25-12-18(19)28-14-10-16(20-17(11-14)26-7-8-27-20)13-3-2-4-15(9-13)31-21(22,23)24/h2-12,28H,1H3
InChIKeyZQEJVMOQFUGUST-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.74
Rot. Bonds5

About N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine

N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine (PubChem CID 122690854) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine.

Molecular Properties

Compound NameN-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine
PubChem CID122690854
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC NameN-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine
SMILESCS(=O)(=O)c1ccncc1Nc1cc(-c2cccc(OC(F)(F)F)c2)c2nccnc2c1
InChIInChI=1S/C21H15F3N4O3S/c1-32(29,30)19-5-6-25-12-18(19)28-14-10-16(20-17(11-14)26-7-8-27-20)13-3-2-4-15(9-13)31-21(22,23)24/h2-12,28H,1H3
InChIKeyZQEJVMOQFUGUST-UHFFFAOYSA-N
XLogP4.74
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine?
The IUPAC name of N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine (CID 122690854) is N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine.
What is the SMILES notation for N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine?
The canonical SMILES for N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine is CS(=O)(=O)c1ccncc1Nc1cc(-c2cccc(OC(F)(F)F)c2)c2nccnc2c1.
What is the InChIKey of N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine?
The InChIKey is ZQEJVMOQFUGUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c1-32(29,30)19-5-6-25-12-18(19)28-14-10-16(20-17(11-14)26-7-8-27-20)13-3-2-4-15(9-13)31-21(22,23)24/h2-12,28H,1H3.
What are the key properties of N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine?
N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine has a molecular weight of 460.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonyl-3-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine is sourced from PubChem (CID 122690854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).