1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol

C17H18F3N3O3S — CID 139393856

IUPAC1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol
SMILESCC(O)N1c2ccccc2N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C[C@@H]1C
InChIInChI=1S/C17H18F3N3O3S/c1-11-10-22(14-5-3-4-6-15(14)23(11)12(2)24)27(25,26)13-7-8-16(21-9-13)17(18,19)20/h3-9,11-12,24H,10H2,1-2H3/t11-,12?/m0/s1
InChIKeyUGQJMTWKCOQWQV-PXYINDEMSA-N
MW401.41 g/mol
LogP2.84
Rot. Bonds3

About 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol

1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol (PubChem CID 139393856) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol.

Molecular Properties

Compound Name1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol
PubChem CID139393856
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol
SMILESCC(O)N1c2ccccc2N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C[C@@H]1C
InChIInChI=1S/C17H18F3N3O3S/c1-11-10-22(14-5-3-4-6-15(14)23(11)12(2)24)27(25,26)13-7-8-16(21-9-13)17(18,19)20/h3-9,11-12,24H,10H2,1-2H3/t11-,12?/m0/s1
InChIKeyUGQJMTWKCOQWQV-PXYINDEMSA-N
XLogP2.84
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol?
The IUPAC name of 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol (CID 139393856) is 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol.
What is the SMILES notation for 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol?
The canonical SMILES for 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol is CC(O)N1c2ccccc2N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol?
The InChIKey is UGQJMTWKCOQWQV-PXYINDEMSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-11-10-22(14-5-3-4-6-15(14)23(11)12(2)24)27(25,26)13-7-8-16(21-9-13)17(18,19)20/h3-9,11-12,24H,10H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol?
1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol has a molecular weight of 401.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol is sourced from PubChem (CID 139393856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).