1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane

C15H33F3N6O2S — CID 175452379

IUPAC1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane
SMILESO=S(=O)(N1CCCNCCNCCCNCCNCCNCC1)C(F)(F)F
InChIInChI=1S/C15H33F3N6O2S/c16-15(17,18)27(25,26)24-13-2-5-21-7-6-19-3-1-4-20-8-9-22-10-11-23-12-14-24/h19-23H,1-14H2
InChIKeyWTTDEFPTSNZYKF-UHFFFAOYSA-N
MW418.53 g/mol
LogP-1.12
Rot. Bonds1

About 1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane

1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane (PubChem CID 175452379) has the molecular formula C15H33F3N6O2S and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane
PubChem CID175452379
Molecular FormulaC15H33F3N6O2S
Molecular Weight418.53 g/mol
Exact Mass418.23
IUPAC Name1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane
SMILESO=S(=O)(N1CCCNCCNCCCNCCNCCNCC1)C(F)(F)F
InChIInChI=1S/C15H33F3N6O2S/c16-15(17,18)27(25,26)24-13-2-5-21-7-6-19-3-1-4-20-8-9-22-10-11-23-12-14-24/h19-23H,1-14H2
InChIKeyWTTDEFPTSNZYKF-UHFFFAOYSA-N
XLogP-1.12
TPSA97.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane 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-(trifluoromethylsulfonyl)piperazine
CID 18690833
1-tert-butylsulfonyl-1,4-diazepane
CID 63687283
4-deuterio-1-(trifluoromethylsulfonyl)piperidine
CID 175981721
trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate
CID 134286034
1-(4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane
CID 28746723
4,4-dimethyl-1-(trifluoromethylsulfonyl)-1,4-azasilepane
CID 125492184
N-propan-2-yl-1,4-diazepane-1-sulfonamide;hydrochloride
CID 120999320
4-(1,4-diazepan-1-ylsulfonyl)morpholine;hydrochloride
CID 22707010
2-methyl-2-piperazin-1-ylsulfonylpropanal
CID 115032123
1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 120999360
1-(4-cyclopropylpiperazin-1-yl)sulfonyl-1,4-diazepane
CID 61441412
3-(1,4-diazepan-1-ylsulfonyl)-3-azaspiro[5.5]undecane
CID 62937963

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane?
The IUPAC name of 1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane (CID 175452379) is 1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane?
The canonical SMILES for 1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane is O=S(=O)(N1CCCNCCNCCCNCCNCCNCC1)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane?
The InChIKey is WTTDEFPTSNZYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33F3N6O2S/c16-15(17,18)27(25,26)24-13-2-5-21-7-6-19-3-1-4-20-8-9-22-10-11-23-12-14-24/h19-23H,1-14H2.
What are the key properties of 1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane?
1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane has a molecular weight of 418.53 g/mol, XLogP of -1.12, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane is sourced from PubChem (CID 175452379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).