3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine

C21H18N4O2S — CID 56666817

IUPAC3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine
SMILESCc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(N)c2)cc1
InChIInChI=1S/C21H18N4O2S/c1-14-9-11-17(12-10-14)28(26,27)21-20(23-16-6-4-5-15(22)13-16)24-18-7-2-3-8-19(18)25-21/h2-13H,22H2,1H3,(H,23,24)
InChIKeyWQIMANURWFYAAW-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.10
Rot. Bonds4

About 3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine

3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine (PubChem CID 56666817) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine
PubChem CID56666817
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine
SMILESCc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(N)c2)cc1
InChIInChI=1S/C21H18N4O2S/c1-14-9-11-17(12-10-14)28(26,27)21-20(23-16-6-4-5-15(22)13-16)24-18-7-2-3-8-19(18)25-21/h2-13H,22H2,1H3,(H,23,24)
InChIKeyWQIMANURWFYAAW-UHFFFAOYSA-N
XLogP4.10
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine (CID 56666817) is 3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine is Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(N)c2)cc1.
What is the InChIKey of 3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine?
The InChIKey is WQIMANURWFYAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-14-9-11-17(12-10-14)28(26,27)21-20(23-16-6-4-5-15(22)13-16)24-18-7-2-3-8-19(18)25-21/h2-13H,22H2,1H3,(H,23,24).
What are the key properties of 3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine?
3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine has a molecular weight of 390.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 56666817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).