3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine

C20H16N4O2S — CID 56663362

IUPAC3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H16N4O2S/c21-14-7-6-8-15(13-14)22-19-20(24-18-12-5-4-11-17(18)23-19)27(25,26)16-9-2-1-3-10-16/h1-13H,21H2,(H,22,23)
InChIKeyATEBSNHMECAWFP-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.79
Rot. Bonds4

About 3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine

3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine (PubChem CID 56663362) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine
PubChem CID56663362
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H16N4O2S/c21-14-7-6-8-15(13-14)22-19-20(24-18-12-5-4-11-17(18)23-19)27(25,26)16-9-2-1-3-10-16/h1-13H,21H2,(H,22,23)
InChIKeyATEBSNHMECAWFP-UHFFFAOYSA-N
XLogP3.79
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonyl)-N-(4-methoxyphenyl)quinoxalin-2-amine
CID 56680379
2,3-bis(benzenesulfonyl)quinoxaline
CID 6612515
N-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfonylquinoxalin-2-amine
CID 56677086
N-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylquinoxalin-2-amine
CID 56663385
N-[3-(3-chloroanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2309498
2-(benzenesulfonyl)-3-methylquinoxaline
CID 1202768
N-(3-anilinoquinoxalin-2-yl)-3-(hydroxyamino)benzenesulfonamide
CID 89234569
3-N-quinolin-2-ylbenzene-1,3-diamine
CID 24695043
5-(benzenesulfonyl)-4-N-phenylpyrimidine-2,4,6-triamine
CID 15987551
3-N-(3-iodophenyl)quinoxaline-2,3-diamine
CID 102985385
3-aminophenol;benzenesulfonylbenzene
CID 68932329
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine (CID 56663362) is 3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine is Nc1cccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine?
The InChIKey is ATEBSNHMECAWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c21-14-7-6-8-15(13-14)22-19-20(24-18-12-5-4-11-17(18)23-19)27(25,26)16-9-2-1-3-10-16/h1-13H,21H2,(H,22,23).
What are the key properties of 3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine?
3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine has a molecular weight of 376.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(benzenesulfonyl)quinoxalin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 56663362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).