[2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate

C21H24F3NO5S — CID 30476272

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24F3NO5S/c22-21(23,24)16-2-1-3-17(7-16)31(28,29)25-11-19(27)30-12-18(26)20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,13-15,25H,4-6,8-12H2
InChIKeyFDCHOKNGEQCTCR-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.31
Rot. Bonds7

About [2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate

[2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate (PubChem CID 30476272) has the molecular formula C21H24F3NO5S and a molecular weight of 459.49 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
PubChem CID30476272
Molecular FormulaC21H24F3NO5S
Molecular Weight459.49 g/mol
Exact Mass459.13
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24F3NO5S/c22-21(23,24)16-2-1-3-17(7-16)31(28,29)25-11-19(27)30-12-18(26)20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,13-15,25H,4-6,8-12H2
InChIKeyFDCHOKNGEQCTCR-UHFFFAOYSA-N
XLogP3.31
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylphenoxy)ethyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7982933
(3-carbamoylphenyl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55641591
[2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55420502
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324335
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
[2-(1-adamantyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetate
CID 8737017
N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 66004822
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 2498514
N-[3-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 56545994
N-cyclopropyl-N-(thiophen-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56545933
(1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55399245

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate (CID 30476272) is [2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate is O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The InChIKey is FDCHOKNGEQCTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO5S/c22-21(23,24)16-2-1-3-17(7-16)31(28,29)25-11-19(27)30-12-18(26)20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,13-15,25H,4-6,8-12H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
[2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate has a molecular weight of 459.49 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 30476272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).