4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline

C16H17BrN2O2S — CID 170980719

IUPAC4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCNc2cccc(C)c21
InChIInChI=1S/C16H17BrN2O2S/c1-11-6-7-13(17)10-15(11)22(20,21)19-9-8-18-14-5-3-4-12(2)16(14)19/h3-7,10,18H,8-9H2,1-2H3
InChIKeyXIVTZRRHOMENIH-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.69
Rot. Bonds2

About 4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline

4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline (PubChem CID 170980719) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline.

Molecular Properties

Compound Name4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline
PubChem CID170980719
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCNc2cccc(C)c21
InChIInChI=1S/C16H17BrN2O2S/c1-11-6-7-13(17)10-15(11)22(20,21)19-9-8-18-14-5-3-4-12(2)16(14)19/h3-7,10,18H,8-9H2,1-2H3
InChIKeyXIVTZRRHOMENIH-UHFFFAOYSA-N
XLogP3.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline?
The IUPAC name of 4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline (CID 170980719) is 4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline.
What is the SMILES notation for 4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline?
The canonical SMILES for 4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline is Cc1ccc(Br)cc1S(=O)(=O)N1CCNc2cccc(C)c21.
What is the InChIKey of 4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline?
The InChIKey is XIVTZRRHOMENIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-11-6-7-13(17)10-15(11)22(20,21)19-9-8-18-14-5-3-4-12(2)16(14)19/h3-7,10,18H,8-9H2,1-2H3.
What are the key properties of 4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline?
4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline has a molecular weight of 381.30 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylphenyl)sulfonyl-5-methyl-2,3-dihydro-1H-quinoxaline is sourced from PubChem (CID 170980719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).