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

C21H18N4O2S — CID 56659917

IUPAC4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
SMILESCc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(N)cc2)cc1
InChIInChI=1S/C21H18N4O2S/c1-14-6-12-17(13-7-14)28(26,27)21-20(23-16-10-8-15(22)9-11-16)24-18-4-2-3-5-19(18)25-21/h2-13H,22H2,1H3,(H,23,24)
InChIKeyKEEJHKISEVSCPA-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.10
Rot. Bonds4

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

4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine (PubChem CID 56659917) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
PubChem CID56659917
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
SMILESCc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(N)cc2)cc1
InChIInChI=1S/C21H18N4O2S/c1-14-6-12-17(13-7-14)28(26,27)21-20(23-16-10-8-15(22)9-11-16)24-18-4-2-3-5-19(18)25-21/h2-13H,22H2,1H3,(H,23,24)
InChIKeyKEEJHKISEVSCPA-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

XL147
CID 1893730
N,4-dimethyl-N-(3-methylsulfanylquinoxalin-2-yl)benzenesulfonamide
CID 2319163
N-{3-[(4-ethylphenyl)amino]quinoxalin-2-yl}benzenesulfonamide
CID 2339194
3-(4-methylphenyl)sulfonyl-N-phenylquinoxalin-2-amine
CID 56663384
3-(4-bromophenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
CID 56666796
3-(benzenesulfonyl)-N-phenylquinoxalin-2-amine
CID 56670219
3-(benzenesulfonyl)-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
CID 56670250
3-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]quinoxalin-2-amine
CID 56670252
4-N-[3-(4-bromophenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine
CID 56673747
3-(4-bromophenyl)sulfonyl-N-phenylquinoxalin-2-amine
CID 56683748
2-(benzenesulfonyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)quinoxaline
CID 70689663
2-(4-Methylphenyl)sulfonyl-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetonitrile
CID 661002

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine (CID 56659917) is 4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine is Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(N)cc2)cc1.
What is the InChIKey of 4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine?
The InChIKey is KEEJHKISEVSCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-14-6-12-17(13-7-14)28(26,27)21-20(23-16-10-8-15(22)9-11-16)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-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine?
4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-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 4-N-[3-(4-methylphenyl)sulfonylquinoxalin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 56659917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).