[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate

C21H18FNO5S — CID 8676628

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccc2ccccc2c1)OCC(=O)c1cccc(F)c1
InChIInChI=1S/C21H18FNO5S/c22-18-7-3-6-17(12-18)20(24)14-28-21(25)10-11-23-29(26,27)19-9-8-15-4-1-2-5-16(15)13-19/h1-9,12-13,23H,10-11,14H2
InChIKeyICHDRQUXTQRCBX-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.07
Rot. Bonds8

About [2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate

[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate (PubChem CID 8676628) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
PubChem CID8676628
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccc2ccccc2c1)OCC(=O)c1cccc(F)c1
InChIInChI=1S/C21H18FNO5S/c22-18-7-3-6-17(12-18)20(24)14-28-21(25)10-11-23-29(26,27)19-9-8-15-4-1-2-5-16(15)13-19/h1-9,12-13,23H,10-11,14H2
InChIKeyICHDRQUXTQRCBX-UHFFFAOYSA-N
XLogP3.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate
CID 8676797
(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16556432
[2-(dimethylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806952
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
[2-(3-fluorophenyl)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8676077
cyanomethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414466
1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 18281091
[2-(cyclopentylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414480
[2-(4-fluorophenyl)-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate
CID 19646566
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 34872762
(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16577982

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate (CID 8676628) is [2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate is O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)OCC(=O)c1cccc(F)c1.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is ICHDRQUXTQRCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5S/c22-18-7-3-6-17(12-18)20(24)14-28-21(25)10-11-23-29(26,27)19-9-8-15-4-1-2-5-16(15)13-19/h1-9,12-13,23H,10-11,14H2.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate?
[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 415.44 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 8676628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).