N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide

C15H21F9N2O5S3 — CID 123484591

IUPACN-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide
SMILESO=S(NS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCC1CC2CCCC(C2)C1
InChIInChI=1S/C15H21F9N2O5S3/c16-12(17,13(18,19)32(27)26-34(30,31)15(22,23)24)14(20,21)33(28,29)25-5-4-11-7-9-2-1-3-10(6-9)8-11/h9-11,25-26H,1-8H2
InChIKeyXHEVVNSKWBTQFG-UHFFFAOYSA-N
MW576.53 g/mol
LogP3.44
Rot. Bonds10

About N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide

N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide (PubChem CID 123484591) has the molecular formula C15H21F9N2O5S3 and a molecular weight of 576.53 g/mol. Its IUPAC name is N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide
PubChem CID123484591
Molecular FormulaC15H21F9N2O5S3
Molecular Weight576.53 g/mol
Exact Mass576.05
IUPAC NameN-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide
SMILESO=S(NS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCC1CC2CCCC(C2)C1
InChIInChI=1S/C15H21F9N2O5S3/c16-12(17,13(18,19)32(27)26-34(30,31)15(22,23)24)14(20,21)33(28,29)25-5-4-11-7-9-2-1-3-10(6-9)8-11/h9-11,25-26H,1-8H2
InChIKeyXHEVVNSKWBTQFG-UHFFFAOYSA-N
XLogP3.44
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R,R) N-(1,2-Dicyclohexyl-2-trifluoromethanesulfonylamino-ethyl9-C,C,C-trifluoro-methanesulfonamide
CID 139189976
N-[2-[9-(aminomethyl)-9-bicyclo[3.3.1]nonanyl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 9880495
1,1,2,2,3,3-Hexafluoro-3-[(3-methyl-9-bicyclo[3.3.1]nonanyl)sulfamoyl]propane-1-sulfonic acid
CID 91047780
N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-1-sulfonamide
CID 131979021
3-[2-(3-Bicyclo[3.3.1]nonanyl)ethylsulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 156554612

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide?
The IUPAC name of N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide (CID 123484591) is N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide.
What is the SMILES notation for N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide?
The canonical SMILES for N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide is O=S(NS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCC1CC2CCCC(C2)C1.
What is the InChIKey of N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide?
The InChIKey is XHEVVNSKWBTQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F9N2O5S3/c16-12(17,13(18,19)32(27)26-34(30,31)15(22,23)24)14(20,21)33(28,29)25-5-4-11-7-9-2-1-3-10(6-9)8-11/h9-11,25-26H,1-8H2.
What are the key properties of N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide?
N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide has a molecular weight of 576.53 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide is sourced from PubChem (CID 123484591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).