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

C19H22FNO4S — CID 91189284

IUPAC[4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate
SMILESCCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(CC(C)N)cc2)cc1F
InChIInChI=1S/C19H22FNO4S/c1-3-4-19(22)25-18-10-9-16(12-17(18)20)26(23,24)15-7-5-14(6-8-15)11-13(2)21/h5-10,12-13H,3-4,11,21H2,1-2H3
InChIKeyYNDJXASLGZHXRP-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.25
Rot. Bonds7

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

[4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate (PubChem CID 91189284) has the molecular formula C19H22FNO4S and a molecular weight of 379.45 g/mol. Its IUPAC name is [4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate.

Molecular Properties

Compound Name[4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate
PubChem CID91189284
Molecular FormulaC19H22FNO4S
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Name[4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate
SMILESCCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(CC(C)N)cc2)cc1F
InChIInChI=1S/C19H22FNO4S/c1-3-4-19(22)25-18-10-9-16(12-17(18)20)26(23,24)15-7-5-14(6-8-15)11-13(2)21/h5-10,12-13H,3-4,11,21H2,1-2H3
InChIKeyYNDJXASLGZHXRP-UHFFFAOYSA-N
XLogP3.25
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-aminoethyl)phenyl]sulfonyl-2-fluorophenyl] butanoate
CID 91594478
[2-fluoro-4-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfonylphenyl] butaneperoxoate
CID 90788049
2-[4-(2-aminopropyl)-2-fluorophenoxy]acetamide
CID 107693025
[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate
CID 23174129
(2R)-1-(4-methylsulfonylphenyl)propan-2-amine
CID 12006738
[4-(2-aminopropyl)phenyl] propanoate
CID 67868475
1-(3-fluoro-4-nonoxyphenyl)propan-2-amine
CID 107693028
1-(3-fluoro-4-hexoxyphenyl)propan-2-amine
CID 107693191
2-[4-(2-aminopropyl)-2-fluorophenoxy]-N-ethyl-N-methylacetamide
CID 107693152
[4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
CID 91074299
(2-bromo-4-fluorophenyl) butanoate
CID 537734
(2-chloro-4-fluorophenyl) butanoate
CID 151885359

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate?
The IUPAC name of [4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate (CID 91189284) is [4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate.
What is the SMILES notation for [4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate?
The canonical SMILES for [4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate is CCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(CC(C)N)cc2)cc1F.
What is the InChIKey of [4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate?
The InChIKey is YNDJXASLGZHXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4S/c1-3-4-19(22)25-18-10-9-16(12-17(18)20)26(23,24)15-7-5-14(6-8-15)11-13(2)21/h5-10,12-13H,3-4,11,21H2,1-2H3.
What are the key properties of [4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate?
[4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate has a molecular weight of 379.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-aminopropyl)phenyl]sulfonyl-2-fluorophenyl] butanoate is sourced from PubChem (CID 91189284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).