1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate

C21H20FNO4S — CID 18281091

IUPAC1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCC(OC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO4S/c1-15(16-6-9-19(22)10-7-16)27-21(24)12-13-23-28(25,26)20-11-8-17-4-2-3-5-18(17)14-20/h2-11,14-15,23H,12-13H2,1H3
InChIKeyMWXFEDCSADGCKL-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.95
Rot. Bonds7

About 1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate

1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate (PubChem CID 18281091) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
PubChem CID18281091
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCC(OC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO4S/c1-15(16-6-9-19(22)10-7-16)27-21(24)12-13-23-28(25,26)20-11-8-17-4-2-3-5-18(17)14-20/h2-11,14-15,23H,12-13H2,1H3
InChIKeyMWXFEDCSADGCKL-UHFFFAOYSA-N
XLogP3.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414439
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414454
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 8986880
(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451
[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 8676628
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 55421930
N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 26635601
N-methyl-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 47101384
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
[2-(dimethylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806952
(2S)-2-[3-(naphthalen-2-ylsulfonylamino)propanoylamino]propanoic acid
CID 119238107
cyanomethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414466

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of 1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate (CID 18281091) is 1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate is CC(OC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is MWXFEDCSADGCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-15(16-6-9-19(22)10-7-16)27-21(24)12-13-23-28(25,26)20-11-8-17-4-2-3-5-18(17)14-20/h2-11,14-15,23H,12-13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 401.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 18281091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).