1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane

C13H28F3N5O2S — CID 175452363

IUPAC1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane
SMILESO=S(=O)(N1CCCNCCNCCCNCCNCC1)C(F)(F)F
InChIInChI=1S/C13H28F3N5O2S/c14-13(15,16)24(22,23)21-11-2-5-19-7-6-17-3-1-4-18-8-9-20-10-12-21/h17-20H,1-12H2
InChIKeyZTADCJVPPITQPY-UHFFFAOYSA-N
MW375.46 g/mol
LogP-0.71
Rot. Bonds1

About 1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane

1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane (PubChem CID 175452363) has the molecular formula C13H28F3N5O2S and a molecular weight of 375.46 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane
PubChem CID175452363
Molecular FormulaC13H28F3N5O2S
Molecular Weight375.46 g/mol
Exact Mass375.19
IUPAC Name1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane
SMILESO=S(=O)(N1CCCNCCNCCCNCCNCC1)C(F)(F)F
InChIInChI=1S/C13H28F3N5O2S/c14-13(15,16)24(22,23)21-11-2-5-19-7-6-17-3-1-4-18-8-9-20-10-12-21/h17-20H,1-12H2
InChIKeyZTADCJVPPITQPY-UHFFFAOYSA-N
XLogP-0.71
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-((2-ammonioethyl)amino)propyl)ethane-1,2-diaminium tris(trifluoromethanesulfonate)
CID 139060503
N-[2-[1,4-bis(diethylamino)butan-2-ylamino]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 130303695
Trifluoromethanesulfonate;tris(2-aminoethyl)azanium
CID 132143345
8-(Trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane
CID 175452367
1-(Trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane
CID 175452379
1,1,1-trifluoro-N-[3-[trifluoromethylsulfonyl-[2-[trifluoromethylsulfonyl-[3-(trifluoromethylsulfonylamino)propyl]amino]ethyl]amino]propyl]methanesulfonamide
CID 11115185
3-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propan-1-amine
CID 43251278
3-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 43251465
2-[4-(Difluoromethylsulfonyl)-1,4-diazepan-1-yl]ethanamine
CID 43252244
1-(Trifluoromethylsulfonyl)-1,4-diazepane
CID 43361738
1,1-difluoro-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 43443244
N-[3-(ethylamino)propyl]-1,1,1-trifluoromethanesulfonamide
CID 43606689

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane?
The IUPAC name of 1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane (CID 175452363) is 1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane?
The canonical SMILES for 1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane is O=S(=O)(N1CCCNCCNCCCNCCNCC1)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane?
The InChIKey is ZTADCJVPPITQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28F3N5O2S/c14-13(15,16)24(22,23)21-11-2-5-19-7-6-17-3-1-4-18-8-9-20-10-12-21/h17-20H,1-12H2.
What are the key properties of 1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane?
1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane has a molecular weight of 375.46 g/mol, XLogP of -0.71, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane is sourced from PubChem (CID 175452363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).