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

C14H21F6NO3S — CID 131979021

IUPACN-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-1-sulfonamide
SMILESO=S(=O)(NCCC1CC2CCCC(C2)C1)C(F)(F)C(F)(F)C(O)(F)F
InChIInChI=1S/C14H21F6NO3S/c15-12(16,13(17,18)22)14(19,20)25(23,24)21-5-4-11-7-9-2-1-3-10(6-9)8-11/h9-11,21-22H,1-8H2
InChIKeyRPRTXDHAFXPSLV-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.33
Rot. Bonds7

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

N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-1-sulfonamide (PubChem CID 131979021) has the molecular formula C14H21F6NO3S and a molecular weight of 397.38 g/mol. Its IUPAC name is N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-1-sulfonamide
PubChem CID131979021
Molecular FormulaC14H21F6NO3S
Molecular Weight397.38 g/mol
Exact Mass397.11
IUPAC NameN-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-1-sulfonamide
SMILESO=S(=O)(NCCC1CC2CCCC(C2)C1)C(F)(F)C(F)(F)C(O)(F)F
InChIInChI=1S/C14H21F6NO3S/c15-12(16,13(17,18)22)14(19,20)25(23,24)21-5-4-11-7-9-2-1-3-10(6-9)8-11/h9-11,21-22H,1-8H2
InChIKeyRPRTXDHAFXPSLV-UHFFFAOYSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 170265418
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CID 163494699
3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
CID 129082398
[4-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]phenyl] trifluoromethanesulfonate
CID 137414654
1,1,1-trifluoro-N-(2-piperidin-2-ylethyl)methanesulfonamide
CID 54471694
N-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 129294870
(5R)-3-ethylbicyclo[3.3.1]nonane
CID 59897306
4-(2-cyclopentylethylsulfamoyl)benzenesulfonyl fluoride
CID 114958186
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide
CID 141055320
N-(2-cyclopentylethyl)propane-1-sulfonamide
CID 61383726
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluoro-N-propyltridecane-1-sulfonamide
CID 165364439
1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-propylpentane-1-sulfonamide
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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-hydroxypropane-1-sulfonamide?
The IUPAC name of N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-1-sulfonamide (CID 131979021) is N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-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-hydroxypropane-1-sulfonamide?
The canonical SMILES for N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-1-sulfonamide is O=S(=O)(NCCC1CC2CCCC(C2)C1)C(F)(F)C(F)(F)C(O)(F)F.
What is the InChIKey of N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-1-sulfonamide?
The InChIKey is RPRTXDHAFXPSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F6NO3S/c15-12(16,13(17,18)22)14(19,20)25(23,24)21-5-4-11-7-9-2-1-3-10(6-9)8-11/h9-11,21-22H,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-hydroxypropane-1-sulfonamide?
N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-1,1,2,2,3,3-hexafluoro-3-hydroxypropane-1-sulfonamide has a molecular weight of 397.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-hydroxypropane-1-sulfonamide is sourced from PubChem (CID 131979021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).