3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C15H23F9N2O6S3 — CID 123321391

IUPAC3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCC(CC)CC1
InChIInChI=1S/C15H23F9N2O6S3/c1-3-8-26(35(31,32)15(22,23)24)34(29,30)14(20,21)12(16,17)13(18,19)33(27,28)25-9-5-6-11(4-2)7-10-25/h11H,3-10H2,1-2H3
InChIKeyIMWXJTTVSUACKR-UHFFFAOYSA-N
MW594.54 g/mol
LogP3.54
Rot. Bonds10

About 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 123321391) has the molecular formula C15H23F9N2O6S3 and a molecular weight of 594.54 g/mol. Its IUPAC name is 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID123321391
Molecular FormulaC15H23F9N2O6S3
Molecular Weight594.54 g/mol
Exact Mass594.06
IUPAC Name3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCC(CC)CC1
InChIInChI=1S/C15H23F9N2O6S3/c1-3-8-26(35(31,32)15(22,23)24)34(29,30)14(20,21)12(16,17)13(18,19)33(27,28)25-9-5-6-11(4-2)7-10-25/h11H,3-10H2,1-2H3
InChIKeyIMWXJTTVSUACKR-UHFFFAOYSA-N
XLogP3.54
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 123321391) is 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is CCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCC(CC)CC1.
What is the InChIKey of 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is IMWXJTTVSUACKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F9N2O6S3/c1-3-8-26(35(31,32)15(22,23)24)34(29,30)14(20,21)12(16,17)13(18,19)33(27,28)25-9-5-6-11(4-2)7-10-25/h11H,3-10H2,1-2H3.
What are the key properties of 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 594.54 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylazepan-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-propyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 123321391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).