3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine

C13H16BrN3O2S — CID 106949431

IUPAC3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine
SMILESCC(CS(C)(=O)=O)Nc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C13H16BrN3O2S/c1-8(7-20(2,18)19)17-12-4-3-11(15)10-5-9(14)6-16-13(10)12/h3-6,8,17H,7,15H2,1-2H3
InChIKeyNAYLUSSQPNZKBQ-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.42
Rot. Bonds4

About 3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine

3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine (PubChem CID 106949431) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine.

Molecular Properties

Compound Name3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine
PubChem CID106949431
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine
SMILESCC(CS(C)(=O)=O)Nc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C13H16BrN3O2S/c1-8(7-20(2,18)19)17-12-4-3-11(15)10-5-9(14)6-16-13(10)12/h3-6,8,17H,7,15H2,1-2H3
InChIKeyNAYLUSSQPNZKBQ-UHFFFAOYSA-N
XLogP2.42
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine?
The IUPAC name of 3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine (CID 106949431) is 3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine.
What is the SMILES notation for 3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine?
The canonical SMILES for 3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine is CC(CS(C)(=O)=O)Nc1ccc(N)c2cc(Br)cnc12.
What is the InChIKey of 3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine?
The InChIKey is NAYLUSSQPNZKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-8(7-20(2,18)19)17-12-4-3-11(15)10-5-9(14)6-16-13(10)12/h3-6,8,17H,7,15H2,1-2H3.
What are the key properties of 3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine?
3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine has a molecular weight of 358.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine is sourced from PubChem (CID 106949431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).