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

C21H18N4O3S — CID 56680420

IUPAC3-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine
SMILESCOc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(N)c2)cc1
InChIInChI=1S/C21H18N4O3S/c1-28-16-9-11-17(12-10-16)29(26,27)21-20(23-15-6-4-5-14(22)13-15)24-18-7-2-3-8-19(18)25-21/h2-13H,22H2,1H3,(H,23,24)
InChIKeyPBZAPTIRZODJMO-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.80
Rot. Bonds5

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

3-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine (PubChem CID 56680420) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine
PubChem CID56680420
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name3-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine
SMILESCOc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(N)c2)cc1
InChIInChI=1S/C21H18N4O3S/c1-28-16-9-11-17(12-10-16)29(26,27)21-20(23-15-6-4-5-14(22)13-15)24-18-7-2-3-8-19(18)25-21/h2-13H,22H2,1H3,(H,23,24)
InChIKeyPBZAPTIRZODJMO-UHFFFAOYSA-N
XLogP3.80
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine (CID 56680420) is 3-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine is COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(N)c2)cc1.
What is the InChIKey of 3-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine?
The InChIKey is PBZAPTIRZODJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-28-16-9-11-17(12-10-16)29(26,27)21-20(23-15-6-4-5-14(22)13-15)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-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine?
3-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine has a molecular weight of 406.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 56680420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).