ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate

C20H28FN3O7S — CID 153312105

IUPACethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc([C@@H](C)NS(=O)(=O)CCCCCN2CC(=O)NC2=O)ccc1F
InChIInChI=1S/C20H28FN3O7S/c1-3-30-19(26)13-31-17-11-15(7-8-16(17)21)14(2)23-32(28,29)10-6-4-5-9-24-12-18(25)22-20(24)27/h7-8,11,14,23H,3-6,9-10,12-13H2,1-2H3,(H,22,25,27)/t14-/m1/s1
InChIKeyQDONENYZZFQODY-CQSZACIVSA-N
MW473.52 g/mol
LogP1.47
Rot. Bonds13

About ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate

ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate (PubChem CID 153312105) has the molecular formula C20H28FN3O7S and a molecular weight of 473.52 g/mol. Its IUPAC name is ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate
PubChem CID153312105
Molecular FormulaC20H28FN3O7S
Molecular Weight473.52 g/mol
Exact Mass473.16
IUPAC Nameethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc([C@@H](C)NS(=O)(=O)CCCCCN2CC(=O)NC2=O)ccc1F
InChIInChI=1S/C20H28FN3O7S/c1-3-30-19(26)13-31-17-11-15(7-8-16(17)21)14(2)23-32(28,29)10-6-4-5-9-24-12-18(25)22-20(24)27/h7-8,11,14,23H,3-6,9-10,12-13H2,1-2H3,(H,22,25,27)/t14-/m1/s1
InChIKeyQDONENYZZFQODY-CQSZACIVSA-N
XLogP1.47
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate (CID 153312105) is ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate is CCOC(=O)COc1cc([C@@H](C)NS(=O)(=O)CCCCCN2CC(=O)NC2=O)ccc1F.
What is the InChIKey of ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate?
The InChIKey is QDONENYZZFQODY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28FN3O7S/c1-3-30-19(26)13-31-17-11-15(7-8-16(17)21)14(2)23-32(28,29)10-6-4-5-9-24-12-18(25)22-20(24)27/h7-8,11,14,23H,3-6,9-10,12-13H2,1-2H3,(H,22,25,27)/t14-/m1/s1.
What are the key properties of ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate?
ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate has a molecular weight of 473.52 g/mol, XLogP of 1.47, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(1R)-1-[5-(2,4-dioxoimidazolidin-1-yl)pentylsulfonylamino]ethyl]-2-fluorophenoxy]acetate is sourced from PubChem (CID 153312105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).