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

C21H18N4O3S — CID 56680419

IUPAC4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
SMILESCOc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(N)cc2)cc1
InChIInChI=1S/C21H18N4O3S/c1-28-16-10-12-17(13-11-16)29(26,27)21-20(23-15-8-6-14(22)7-9-15)24-18-4-2-3-5-19(18)25-21/h2-13H,22H2,1H3,(H,23,24)
InChIKeyOKIDSXIGXIRHTK-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.80
Rot. Bonds5

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

4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine (PubChem CID 56680419) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
PubChem CID56680419
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
SMILESCOc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(N)cc2)cc1
InChIInChI=1S/C21H18N4O3S/c1-28-16-10-12-17(13-11-16)29(26,27)21-20(23-15-8-6-14(22)7-9-15)24-18-4-2-3-5-19(18)25-21/h2-13H,22H2,1H3,(H,23,24)
InChIKeyOKIDSXIGXIRHTK-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine (CID 56680419) is 4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine is COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(N)cc2)cc1.
What is the InChIKey of 4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine?
The InChIKey is OKIDSXIGXIRHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-28-16-10-12-17(13-11-16)29(26,27)21-20(23-15-8-6-14(22)7-9-15)24-18-4-2-3-5-19(18)25-21/h2-13H,22H2,1H3,(H,23,24).
What are the key properties of 4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine?
4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-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 4-N-[3-(4-methoxyphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 56680419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).