(3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate

C21H20FNO5S — CID 7806955

IUPAC(3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCOc1ccc(COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1F
InChIInChI=1S/C21H20FNO5S/c1-27-20-9-6-15(12-19(20)22)14-28-21(24)10-11-23-29(25,26)18-8-7-16-4-2-3-5-17(16)13-18/h2-9,12-13,23H,10-11,14H2,1H3
InChIKeyXUVGANDIXVEUCQ-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.40
Rot. Bonds8

About (3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate

(3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate (PubChem CID 7806955) has the molecular formula C21H20FNO5S and a molecular weight of 417.46 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
PubChem CID7806955
Molecular FormulaC21H20FNO5S
Molecular Weight417.46 g/mol
Exact Mass417.10
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
SMILESCOc1ccc(COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1F
InChIInChI=1S/C21H20FNO5S/c1-27-20-9-6-15(12-19(20)22)14-28-21(24)10-11-23-29(25,26)18-8-7-16-4-2-3-5-17(16)13-18/h2-9,12-13,23H,10-11,14H2,1H3
InChIKeyXUVGANDIXVEUCQ-UHFFFAOYSA-N
XLogP3.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16577982
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451
(4-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 7683582
(3-fluoro-4-methoxyphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954170
(3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 42981634
methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate
CID 31396725
[2-(dimethylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806952
cyanomethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414466
(3-fluoro-4-methoxyphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679394
[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 8676628
[(2R)-1-amino-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414439

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate (CID 7806955) is (3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate is COc1ccc(COC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is XUVGANDIXVEUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5S/c1-27-20-9-6-15(12-19(20)22)14-28-21(24)10-11-23-29(25,26)18-8-7-16-4-2-3-5-17(16)13-18/h2-9,12-13,23H,10-11,14H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate?
(3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 417.46 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 7806955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).