[4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate

C18H20FNO4S — CID 91594478

IUPAC[4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate
SMILESCCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(CCN)cc2)cc1F
InChIInChI=1S/C18H20FNO4S/c1-2-3-18(21)24-17-9-8-15(12-16(17)19)25(22,23)14-6-4-13(5-7-14)10-11-20/h4-9,12H,2-3,10-11,20H2,1H3
InChIKeyJPTXHYZGPGIXJS-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.87
Rot. Bonds7

About [4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate

[4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate (PubChem CID 91594478) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is [4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate.

Molecular Properties

Compound Name[4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate
PubChem CID91594478
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Name[4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate
SMILESCCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(CCN)cc2)cc1F
InChIInChI=1S/C18H20FNO4S/c1-2-3-18(21)24-17-9-8-15(12-16(17)19)25(22,23)14-6-4-13(5-7-14)10-11-20/h4-9,12H,2-3,10-11,20H2,1H3
InChIKeyJPTXHYZGPGIXJS-UHFFFAOYSA-N
XLogP2.87
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate?
The IUPAC name of [4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate (CID 91594478) is [4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate.
What is the SMILES notation for [4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate?
The canonical SMILES for [4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate is CCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(CCN)cc2)cc1F.
What is the InChIKey of [4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate?
The InChIKey is JPTXHYZGPGIXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-2-3-18(21)24-17-9-8-15(12-16(17)19)25(22,23)14-6-4-13(5-7-14)10-11-20/h4-9,12H,2-3,10-11,20H2,1H3.
What are the key properties of [4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate?
[4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate has a molecular weight of 365.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate is sourced from PubChem (CID 91594478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).