1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane

C14H23N3O2S — CID 175127443

IUPAC1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCNCCNCC2)c1
InChIInChI=1S/C14H23N3O2S/c1-12-3-4-13(2)14(11-12)20(18,19)17-9-7-15-5-6-16-8-10-17/h3-4,11,15-16H,5-10H2,1-2H3
InChIKeyOJKQQYSXTDWEAD-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.49
Rot. Bonds2

About 1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane

1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane (PubChem CID 175127443) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
PubChem CID175127443
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCNCCNCC2)c1
InChIInChI=1S/C14H23N3O2S/c1-12-3-4-13(2)14(11-12)20(18,19)17-9-7-15-5-6-16-8-10-17/h3-4,11,15-16H,5-10H2,1-2H3
InChIKeyOJKQQYSXTDWEAD-UHFFFAOYSA-N
XLogP0.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113074855
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
CID 62896508
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
CID 61405052
1-(2-chlorophenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 26945221
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
CID 119961823
1-(2,5-dimethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980300
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane (CID 175127443) is 1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane is Cc1ccc(C)c(S(=O)(=O)N2CCNCCNCC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane?
The InChIKey is OJKQQYSXTDWEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-12-3-4-13(2)14(11-12)20(18,19)17-9-7-15-5-6-16-8-10-17/h3-4,11,15-16H,5-10H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane?
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane has a molecular weight of 297.42 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane is sourced from PubChem (CID 175127443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).