7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine

C13H16BrN3O2S — CID 118726536

IUPAC7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine
SMILESCCCCNc1nc2cc(Br)ccc2nc1S(C)(=O)=O
InChIInChI=1S/C13H16BrN3O2S/c1-3-4-7-15-12-13(20(2,18)19)17-10-6-5-9(14)8-11(10)16-12/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyTXIXJHUDSVWHDT-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.01
Rot. Bonds5

About 7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine

7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine (PubChem CID 118726536) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine.

Molecular Properties

Compound Name7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine
PubChem CID118726536
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine
SMILESCCCCNc1nc2cc(Br)ccc2nc1S(C)(=O)=O
InChIInChI=1S/C13H16BrN3O2S/c1-3-4-7-15-12-13(20(2,18)19)17-10-6-5-9(14)8-11(10)16-12/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyTXIXJHUDSVWHDT-UHFFFAOYSA-N
XLogP3.01
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-butyl-7-chloro-3-methylsulfonylquinoxalin-2-amine
CID 118726539
4-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
CID 56673747
3-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)quinoxalin-2-amine
CID 56680381
3-(4-bromophenyl)sulfonyl-N-phenylquinoxalin-2-amine
CID 56683748
N-butyl-3-methylsulfonylquinoxalin-2-amine
CID 118726528
2-[(7-Bromo-3-methylsulfonylquinoxalin-2-yl)amino]ethanol
CID 118726537
2-[(3-Methylsulfonylquinoxalin-2-yl)amino]ethanol
CID 118726529
2-(4-Bromophenyl)sulfonyl-3-pyrrolidin-1-ylquinoxaline
CID 70689664
N-butyl-3-methylsulfanylquinoxalin-2-amine
CID 118726512
4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide
CID 3997306
7-bromo-N-butyl-3-methylsulfanylquinoxalin-2-amine
CID 118726520
2-[(7-Bromo-3-methylsulfanylquinoxalin-2-yl)amino]ethanol
CID 118726521

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine?
The IUPAC name of 7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine (CID 118726536) is 7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine.
What is the SMILES notation for 7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine?
The canonical SMILES for 7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine is CCCCNc1nc2cc(Br)ccc2nc1S(C)(=O)=O.
What is the InChIKey of 7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine?
The InChIKey is TXIXJHUDSVWHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-3-4-7-15-12-13(20(2,18)19)17-10-6-5-9(14)8-11(10)16-12/h5-6,8H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine?
7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine has a molecular weight of 358.26 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-butyl-3-methylsulfonylquinoxalin-2-amine is sourced from PubChem (CID 118726536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).