[3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate

C21H27F6NO8S2 — CID 122682417

IUPAC[3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(=O)NCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC)cc1
InChIInChI=1S/C21H27F6NO8S2/c1-4-14(3)18(30)35-13-11-17(29)28-12-10-15-6-8-16(9-7-15)36-38(33,34)21(26,27)19(22,23)20(24,25)37(31,32)5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,28,29)
InChIKeyDTASWMVHHLGOGT-UHFFFAOYSA-N
MW599.57 g/mol
LogP3.29
Rot. Bonds15

About [3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate

[3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate (PubChem CID 122682417) has the molecular formula C21H27F6NO8S2 and a molecular weight of 599.57 g/mol. Its IUPAC name is [3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate
PubChem CID122682417
Molecular FormulaC21H27F6NO8S2
Molecular Weight599.57 g/mol
Exact Mass599.11
IUPAC Name[3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(=O)NCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC)cc1
InChIInChI=1S/C21H27F6NO8S2/c1-4-14(3)18(30)35-13-11-17(29)28-12-10-15-6-8-16(9-7-15)36-38(33,34)21(26,27)19(22,23)20(24,25)37(31,32)5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,28,29)
InChIKeyDTASWMVHHLGOGT-UHFFFAOYSA-N
XLogP3.29
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate
CID 123862992
[4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 58363965
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114
3-amino-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288366
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]butanamide
CID 126657315
3-amino-N-[2-(4-butoxyphenyl)ethyl]propanamide;hydrochloride
CID 119284641
N-[2-(4-aminophenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 119547405
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
N-[2-(4-aminophenyl)ethyl]-3-(3,5-dimethylphenoxy)propanamide
CID 119548986
N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide
CID 119549392
4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 78768780
[4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate
CID 10027293

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate?
The IUPAC name of [3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate (CID 122682417) is [3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate.
What is the SMILES notation for [3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate?
The canonical SMILES for [3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate is CCC(C)C(=O)OCCC(=O)NCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC)cc1.
What is the InChIKey of [3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate?
The InChIKey is DTASWMVHHLGOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F6NO8S2/c1-4-14(3)18(30)35-13-11-17(29)28-12-10-15-6-8-16(9-7-15)36-38(33,34)21(26,27)19(22,23)20(24,25)37(31,32)5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,28,29).
What are the key properties of [3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate?
[3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate has a molecular weight of 599.57 g/mol, XLogP of 3.29, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate is sourced from PubChem (CID 122682417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).