1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine

C20H20N2O4S2 — CID 12641448

IUPAC1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
SMILESCc1ccc(S(=O)(=O)n2ccccn(S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C20H20N2O4S2/c1-17-5-9-19(10-6-17)27(23,24)21-13-3-4-14-22(16-15-21)28(25,26)20-11-7-18(2)8-12-20/h3-16H,1-2H3/b13-3-,14-4-,16-15-
InChIKeyYHJZXUOBPVVJLM-VEPQLLEFSA-N
MW416.52 g/mol
LogP3.50
Rot. Bonds4

About 1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine

1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine (PubChem CID 12641448) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine.

Molecular Properties

Compound Name1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
PubChem CID12641448
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
SMILESCc1ccc(S(=O)(=O)n2ccccn(S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C20H20N2O4S2/c1-17-5-9-19(10-6-17)27(23,24)21-13-3-4-14-22(16-15-21)28(25,26)20-11-7-18(2)8-12-20/h3-16H,1-2H3/b13-3-,14-4-,16-15-
InChIKeyYHJZXUOBPVVJLM-VEPQLLEFSA-N
XLogP3.50
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
1-(4-methylphenyl)sulfonylpyrrole-3-sulfonyl chloride
CID 86232436
azane;1-(4-methylphenyl)sulfonylimidazole
CID 174813676
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1-(2,5-dimethylphenyl)sulfonylpyrrole
CID 22200809
[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
CID 23082148
1-(4-methylphenyl)sulfonylazetidine-2,4-dione
CID 82664020
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
CID 71680984
2-(4-methylphenyl)sulfonylpyridazin-3-one
CID 144748375

Frequently Asked Questions

What is the IUPAC name of 1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine?
The IUPAC name of 1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine (CID 12641448) is 1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine.
What is the SMILES notation for 1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine?
The canonical SMILES for 1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine is Cc1ccc(S(=O)(=O)n2ccccn(S(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine?
The InChIKey is YHJZXUOBPVVJLM-VEPQLLEFSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-17-5-9-19(10-6-17)27(23,24)21-13-3-4-14-22(16-15-21)28(25,26)20-11-7-18(2)8-12-20/h3-16H,1-2H3/b13-3-,14-4-,16-15-.
What are the key properties of 1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine?
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine has a molecular weight of 416.52 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine is sourced from PubChem (CID 12641448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).