naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C22H20FNO5S — CID 2680670

IUPACnaphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1cccc2ccccc12)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H20FNO5S/c23-20-9-8-17(14-21(20)30(26,27)24-10-12-28-13-11-24)22(25)29-15-18-6-3-5-16-4-1-2-7-19(16)18/h1-9,14H,10-13,15H2
InChIKeyXYNRERGPGRVWME-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.36
Rot. Bonds5

About naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2680670) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2680670
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Namenaphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1cccc2ccccc12)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H20FNO5S/c23-20-9-8-17(14-21(20)30(26,27)24-10-12-28-13-11-24)22(25)29-15-18-6-3-5-16-4-1-2-7-19(16)18/h1-9,14H,10-13,15H2
InChIKeyXYNRERGPGRVWME-UHFFFAOYSA-N
XLogP3.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953
(2-Oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3879364
Phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 3380710
(4-Methylphenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2568850
[3-(Trifluoromethyl)phenyl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3562191
(1-Oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4292149
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4306640
Naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate
CID 4838311
Methyl 4-fluoro-3-(morpholin-4-ylsulfonyl)benzoate
CID 700043

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2680670) is naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1cccc2ccccc12)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XYNRERGPGRVWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5S/c23-20-9-8-17(14-21(20)30(26,27)24-10-12-28-13-11-24)22(25)29-15-18-6-3-5-16-4-1-2-7-19(16)18/h1-9,14H,10-13,15H2.
What are the key properties of naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 429.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2680670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).