(2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C17H20FNO6S — CID 3294241

IUPAC(2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OC1CCCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C17H20FNO6S/c18-14-6-5-12(26(22,23)19-7-9-24-10-8-19)11-13(14)17(21)25-16-4-2-1-3-15(16)20/h5-6,11,16H,1-4,7-10H2
InChIKeyUUMLIMDBFUQJQM-UHFFFAOYSA-N
MW385.41 g/mol
LogP1.52
Rot. Bonds4

About (2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

(2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 3294241) has the molecular formula C17H20FNO6S and a molecular weight of 385.41 g/mol. Its IUPAC name is (2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID3294241
Molecular FormulaC17H20FNO6S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name(2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OC1CCCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C17H20FNO6S/c18-14-6-5-12(26(22,23)19-7-9-24-10-8-19)11-13(14)17(21)25-16-4-2-1-3-15(16)20/h5-6,11,16H,1-4,7-10H2
InChIKeyUUMLIMDBFUQJQM-UHFFFAOYSA-N
XLogP1.52
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902202
(2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4044670
[(1S)-2-oxocyclopentyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2676935
(2-oxocyclohexyl) 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 5122490
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4263507
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3893462
(4-chloro-3,5-dimethylphenyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 52647847
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 98869513
cyclopropyl-[4-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 32651804
phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722
1,3-benzodioxol-5-yl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 8766449

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 3294241) is (2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is O=C(OC1CCCCC1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.
What is the InChIKey of (2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is UUMLIMDBFUQJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO6S/c18-14-6-5-12(26(22,23)19-7-9-24-10-8-19)11-13(14)17(21)25-16-4-2-1-3-15(16)20/h5-6,11,16H,1-4,7-10H2.
What are the key properties of (2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
(2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 385.41 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3294241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).