8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane

C14H29F3N4O2S — CID 175452367

IUPAC8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane
SMILESO=S(=O)(N1CCCCCNCCCNCCNCCC1)C(F)(F)F
InChIInChI=1S/C14H29F3N4O2S/c15-14(16,17)24(22,23)21-12-3-1-2-6-18-7-4-8-19-10-11-20-9-5-13-21/h18-20H,1-13H2
InChIKeyYNONZUPVGFZJGV-UHFFFAOYSA-N
MW374.47 g/mol
LogP0.87
Rot. Bonds1

About 8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane

8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane (PubChem CID 175452367) has the molecular formula C14H29F3N4O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane.

Molecular Properties

Compound Name8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane
PubChem CID175452367
Molecular FormulaC14H29F3N4O2S
Molecular Weight374.47 g/mol
Exact Mass374.20
IUPAC Name8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane
SMILESO=S(=O)(N1CCCCCNCCCNCCNCCC1)C(F)(F)F
InChIInChI=1S/C14H29F3N4O2S/c15-14(16,17)24(22,23)21-12-3-1-2-6-18-7-4-8-19-10-11-20-9-5-13-21/h18-20H,1-13H2
InChIKeyYNONZUPVGFZJGV-UHFFFAOYSA-N
XLogP0.87
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane?
The IUPAC name of 8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane (CID 175452367) is 8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane.
What is the SMILES notation for 8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane?
The canonical SMILES for 8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane is O=S(=O)(N1CCCCCNCCCNCCNCCC1)C(F)(F)F.
What is the InChIKey of 8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane?
The InChIKey is YNONZUPVGFZJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F3N4O2S/c15-14(16,17)24(22,23)21-12-3-1-2-6-18-7-4-8-19-10-11-20-9-5-13-21/h18-20H,1-13H2.
What are the key properties of 8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane?
8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane has a molecular weight of 374.47 g/mol, XLogP of 0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethylsulfonyl)-1,4,8,14-tetrazacycloheptadecane is sourced from PubChem (CID 175452367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).