1,2,3-tris-(4-methylphenyl)sulfonyltriazonane

C27H33N3O6S3 — CID 19101087

IUPAC1,2,3-tris-(4-methylphenyl)sulfonyltriazonane
SMILESCc1ccc(S(=O)(=O)N2CCCCCCN(S(=O)(=O)c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H33N3O6S3/c1-22-8-14-25(15-9-22)37(31,32)28-20-6-4-5-7-21-29(38(33,34)26-16-10-23(2)11-17-26)30(28)39(35,36)27-18-12-24(3)13-19-27/h8-19H,4-7,20-21H2,1-3H3
InChIKeyCHQKHOARNBDJPV-UHFFFAOYSA-N
MW591.78 g/mol
LogP4.39
Rot. Bonds6

About 1,2,3-tris-(4-methylphenyl)sulfonyltriazonane

1,2,3-tris-(4-methylphenyl)sulfonyltriazonane (PubChem CID 19101087) has the molecular formula C27H33N3O6S3 and a molecular weight of 591.78 g/mol. Its IUPAC name is 1,2,3-tris-(4-methylphenyl)sulfonyltriazonane.

Molecular Properties

Compound Name1,2,3-tris-(4-methylphenyl)sulfonyltriazonane
PubChem CID19101087
Molecular FormulaC27H33N3O6S3
Molecular Weight591.78 g/mol
Exact Mass591.15
IUPAC Name1,2,3-tris-(4-methylphenyl)sulfonyltriazonane
SMILESCc1ccc(S(=O)(=O)N2CCCCCCN(S(=O)(=O)c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H33N3O6S3/c1-22-8-14-25(15-9-22)37(31,32)28-20-6-4-5-7-21-29(38(33,34)26-16-10-23(2)11-17-26)30(28)39(35,36)27-18-12-24(3)13-19-27/h8-19H,4-7,20-21H2,1-3H3
InChIKeyCHQKHOARNBDJPV-UHFFFAOYSA-N
XLogP4.39
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.78
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
methylidene-(4-methylphenyl)-oxo-pyrrolidin-1-yl-λ6-sulfane
CID 143971562
1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane
CID 100926262
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris-(4-methylphenyl)sulfonyltriazonane?
The IUPAC name of 1,2,3-tris-(4-methylphenyl)sulfonyltriazonane (CID 19101087) is 1,2,3-tris-(4-methylphenyl)sulfonyltriazonane.
What is the SMILES notation for 1,2,3-tris-(4-methylphenyl)sulfonyltriazonane?
The canonical SMILES for 1,2,3-tris-(4-methylphenyl)sulfonyltriazonane is Cc1ccc(S(=O)(=O)N2CCCCCCN(S(=O)(=O)c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,2,3-tris-(4-methylphenyl)sulfonyltriazonane?
The InChIKey is CHQKHOARNBDJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S3/c1-22-8-14-25(15-9-22)37(31,32)28-20-6-4-5-7-21-29(38(33,34)26-16-10-23(2)11-17-26)30(28)39(35,36)27-18-12-24(3)13-19-27/h8-19H,4-7,20-21H2,1-3H3.
What are the key properties of 1,2,3-tris-(4-methylphenyl)sulfonyltriazonane?
1,2,3-tris-(4-methylphenyl)sulfonyltriazonane has a molecular weight of 591.78 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris-(4-methylphenyl)sulfonyltriazonane is sourced from PubChem (CID 19101087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).