1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane

C40H54N6O8S4 — CID 172867320

IUPAC1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCNCCNCC2)cc1
InChIInChI=1S/C27H33N3O6S3.C13H21N3O2S/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27;1-12-2-4-13(5-3-12)19(17,18)16-10-8-14-6-7-15-9-11-16/h4-15H,16-21H2,1-3H3;2-5,14-15H,6-11H2,1H3
InChIKeyIXSMMQUEOMHREK-UHFFFAOYSA-N
MW875.17 g/mol
LogP3.18
Rot. Bonds8

About 1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane

1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane (PubChem CID 172867320) has the molecular formula C40H54N6O8S4 and a molecular weight of 875.17 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
PubChem CID172867320
Molecular FormulaC40H54N6O8S4
Molecular Weight875.17 g/mol
Exact Mass874.29
IUPAC Name1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCNCCNCC2)cc1
InChIInChI=1S/C27H33N3O6S3.C13H21N3O2S/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27;1-12-2-4-13(5-3-12)19(17,18)16-10-8-14-6-7-15-9-11-16/h4-15H,16-21H2,1-3H3;2-5,14-15H,6-11H2,1H3
InChIKeyIXSMMQUEOMHREK-UHFFFAOYSA-N
XLogP3.18
TPSA173.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500875.17
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 11098087
1-(azetidin-3-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 66201582
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
CID 142646284
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 82247239
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401627
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane (CID 172867320) is 1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCNCCNCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane?
The InChIKey is IXSMMQUEOMHREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S3.C13H21N3O2S/c1-22-4-10-25(11-5-22)37(31,32)28-16-18-29(38(33,34)26-12-6-23(2)7-13-26)20-21-30(19-17-28)39(35,36)27-14-8-24(3)9-15-27;1-12-2-4-13(5-3-12)19(17,18)16-10-8-14-6-7-15-9-11-16/h4-15H,16-21H2,1-3H3;2-5,14-15H,6-11H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane?
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane has a molecular weight of 875.17 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane is sourced from PubChem (CID 172867320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).