6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine

C12H14BrN3O2S — CID 54934689

IUPAC6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine
SMILESCS(=O)(=O)CCNc1c(N)cnc2ccc(Br)cc12
InChIInChI=1S/C12H14BrN3O2S/c1-19(17,18)5-4-15-12-9-6-8(13)2-3-11(9)16-7-10(12)14/h2-3,6-7H,4-5,14H2,1H3,(H,15,16)
InChIKeyGLPSLLMKEIEOGF-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.04
Rot. Bonds4

About 6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine

6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine (PubChem CID 54934689) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine.

Molecular Properties

Compound Name6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine
PubChem CID54934689
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine
SMILESCS(=O)(=O)CCNc1c(N)cnc2ccc(Br)cc12
InChIInChI=1S/C12H14BrN3O2S/c1-19(17,18)5-4-15-12-9-6-8(13)2-3-11(9)16-7-10(12)14/h2-3,6-7H,4-5,14H2,1H3,(H,15,16)
InChIKeyGLPSLLMKEIEOGF-UHFFFAOYSA-N
XLogP2.04
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine?
The IUPAC name of 6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine (CID 54934689) is 6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine.
What is the SMILES notation for 6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine?
The canonical SMILES for 6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine is CS(=O)(=O)CCNc1c(N)cnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine?
The InChIKey is GLPSLLMKEIEOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-19(17,18)5-4-15-12-9-6-8(13)2-3-11(9)16-7-10(12)14/h2-3,6-7H,4-5,14H2,1H3,(H,15,16).
What are the key properties of 6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine?
6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine has a molecular weight of 344.23 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine is sourced from PubChem (CID 54934689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).