ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate

C14H14ClF4NO5S — CID 91413213

IUPACethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@@H](N(CC(=O)F)S(=O)(=O)c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C14H14ClF4NO5S/c1-2-25-13(22)7-11(14(17,18)19)20(8-12(16)21)26(23,24)10-5-3-4-9(15)6-10/h3-6,11H,2,7-8H2,1H3/t11-/m1/s1
InChIKeyRPIDIEZPCCBKFN-LLVKDONJSA-N
MW419.78 g/mol
LogP2.71
Rot. Bonds8

About ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate

ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate (PubChem CID 91413213) has the molecular formula C14H14ClF4NO5S and a molecular weight of 419.78 g/mol. Its IUPAC name is ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate
PubChem CID91413213
Molecular FormulaC14H14ClF4NO5S
Molecular Weight419.78 g/mol
Exact Mass419.02
IUPAC Nameethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@@H](N(CC(=O)F)S(=O)(=O)c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C14H14ClF4NO5S/c1-2-25-13(22)7-11(14(17,18)19)20(8-12(16)21)26(23,24)10-5-3-4-9(15)6-10/h3-6,11H,2,7-8H2,1H3/t11-/m1/s1
InChIKeyRPIDIEZPCCBKFN-LLVKDONJSA-N
XLogP2.71
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.78
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate (CID 91413213) is ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate is CCOC(=O)C[C@@H](N(CC(=O)F)S(=O)(=O)c1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate?
The InChIKey is RPIDIEZPCCBKFN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14ClF4NO5S/c1-2-25-13(22)7-11(14(17,18)19)20(8-12(16)21)26(23,24)10-5-3-4-9(15)6-10/h3-6,11H,2,7-8H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate?
ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate has a molecular weight of 419.78 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(3-chlorophenyl)sulfonyl-(2-fluoro-2-oxoethyl)amino]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 91413213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).