4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide

C17H15BrN4O2S — CID 3997306

IUPAC4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide
SMILESC=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN4O2S/c1-2-11-19-16-17(21-15-6-4-3-5-14(15)20-16)22-25(23,24)13-9-7-12(18)8-10-13/h2-10H,1,11H2,(H,19,20)(H,21,22)
InChIKeyZXJOTZDOXYHJNL-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.79
Rot. Bonds6

About 4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide

4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 3997306) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide
PubChem CID3997306
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.30 g/mol
Exact Mass418.01
IUPAC Name4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide
SMILESC=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN4O2S/c1-2-11-19-16-17(21-15-6-4-3-5-14(15)20-16)22-25(23,24)13-9-7-12(18)8-10-13/h2-10H,1,11H2,(H,19,20)(H,21,22)
InChIKeyZXJOTZDOXYHJNL-UHFFFAOYSA-N
XLogP3.79
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide (CID 3997306) is 4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide is C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is ZXJOTZDOXYHJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c1-2-11-19-16-17(21-15-6-4-3-5-14(15)20-16)22-25(23,24)13-9-7-12(18)8-10-13/h2-10H,1,11H2,(H,19,20)(H,21,22).
What are the key properties of 4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide?
4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 419.30 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3997306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).