(3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline

C16H16BrFN2O2S — CID 135369872

IUPAC(3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline
SMILESCc1ccc(S(=O)(=O)N2c3ccc(F)c(Br)c3NC[C@@H]2C)cc1
InChIInChI=1S/C16H16BrFN2O2S/c1-10-3-5-12(6-4-10)23(21,22)20-11(2)9-19-16-14(20)8-7-13(18)15(16)17/h3-8,11,19H,9H2,1-2H3/t11-/m0/s1
InChIKeyKMYSDFKDLMHLEH-NSHDSACASA-N
MW399.29 g/mol
LogP3.91
Rot. Bonds2

About (3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline

(3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline (PubChem CID 135369872) has the molecular formula C16H16BrFN2O2S and a molecular weight of 399.29 g/mol. Its IUPAC name is (3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline.

Molecular Properties

Compound Name(3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline
PubChem CID135369872
Molecular FormulaC16H16BrFN2O2S
Molecular Weight399.29 g/mol
Exact Mass398.01
IUPAC Name(3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline
SMILESCc1ccc(S(=O)(=O)N2c3ccc(F)c(Br)c3NC[C@@H]2C)cc1
InChIInChI=1S/C16H16BrFN2O2S/c1-10-3-5-12(6-4-10)23(21,22)20-11(2)9-19-16-14(20)8-7-13(18)15(16)17/h3-8,11,19H,9H2,1-2H3/t11-/m0/s1
InChIKeyKMYSDFKDLMHLEH-NSHDSACASA-N
XLogP3.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline?
The IUPAC name of (3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline (CID 135369872) is (3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline.
What is the SMILES notation for (3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline?
The canonical SMILES for (3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline is Cc1ccc(S(=O)(=O)N2c3ccc(F)c(Br)c3NC[C@@H]2C)cc1.
What is the InChIKey of (3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline?
The InChIKey is KMYSDFKDLMHLEH-NSHDSACASA-N. The full InChI is InChI=1S/C16H16BrFN2O2S/c1-10-3-5-12(6-4-10)23(21,22)20-11(2)9-19-16-14(20)8-7-13(18)15(16)17/h3-8,11,19H,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline?
(3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline has a molecular weight of 399.29 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-bromo-7-fluoro-3-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline is sourced from PubChem (CID 135369872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).