1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane

C15H27N3O2S — CID 141326930

IUPAC1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane
SMILESCC1=CCC(C)(S(=O)(=O)N2CCNCCN(C)CC2)C=C1
InChIInChI=1S/C15H27N3O2S/c1-14-4-6-15(2,7-5-14)21(19,20)18-11-9-16-8-10-17(3)12-13-18/h4-6,16H,7-13H2,1-3H3
InChIKeyFAKKLWWCQRVLHC-UHFFFAOYSA-N
MW313.47 g/mol
LogP0.82
Rot. Bonds2

About 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane

1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane (PubChem CID 141326930) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane.

Molecular Properties

Compound Name1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane
PubChem CID141326930
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane
SMILESCC1=CCC(C)(S(=O)(=O)N2CCNCCN(C)CC2)C=C1
InChIInChI=1S/C15H27N3O2S/c1-14-4-6-15(2,7-5-14)21(19,20)18-11-9-16-8-10-17(3)12-13-18/h4-6,16H,7-13H2,1-3H3
InChIKeyFAKKLWWCQRVLHC-UHFFFAOYSA-N
XLogP0.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane?
The IUPAC name of 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane (CID 141326930) is 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane.
What is the SMILES notation for 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane?
The canonical SMILES for 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane is CC1=CCC(C)(S(=O)(=O)N2CCNCCN(C)CC2)C=C1.
What is the InChIKey of 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane?
The InChIKey is FAKKLWWCQRVLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-14-4-6-15(2,7-5-14)21(19,20)18-11-9-16-8-10-17(3)12-13-18/h4-6,16H,7-13H2,1-3H3.
What are the key properties of 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane?
1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane has a molecular weight of 313.47 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methyl-1,4,7-triazonane is sourced from PubChem (CID 141326930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).