tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate

C17H24FNO5S — CID 89120221

IUPACtert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate
SMILESC=CCC(NS(=O)(=O)c1ccc(OCCF)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO5S/c1-5-6-15(16(20)24-17(2,3)4)19-25(21,22)14-9-7-13(8-10-14)23-12-11-18/h5,7-10,15,19H,1,6,11-12H2,2-4H3
InChIKeyRNRXCLYHBUXXHL-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.60
Rot. Bonds9

About tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate

tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate (PubChem CID 89120221) has the molecular formula C17H24FNO5S and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate
PubChem CID89120221
Molecular FormulaC17H24FNO5S
Molecular Weight373.45 g/mol
Exact Mass373.14
IUPAC Nametert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate
SMILESC=CCC(NS(=O)(=O)c1ccc(OCCF)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO5S/c1-5-6-15(16(20)24-17(2,3)4)19-25(21,22)14-9-7-13(8-10-14)23-12-11-18/h5,7-10,15,19H,1,6,11-12H2,2-4H3
InChIKeyRNRXCLYHBUXXHL-UHFFFAOYSA-N
XLogP2.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate?
The IUPAC name of tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate (CID 89120221) is tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate.
What is the SMILES notation for tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate?
The canonical SMILES for tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate is C=CCC(NS(=O)(=O)c1ccc(OCCF)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate?
The InChIKey is RNRXCLYHBUXXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO5S/c1-5-6-15(16(20)24-17(2,3)4)19-25(21,22)14-9-7-13(8-10-14)23-12-11-18/h5,7-10,15,19H,1,6,11-12H2,2-4H3.
What are the key properties of tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate?
tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate has a molecular weight of 373.45 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(2-fluoroethoxy)phenyl]sulfonylamino]pent-4-enoate is sourced from PubChem (CID 89120221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).