[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C21H29FN2O6S — CID 4846547

IUPAC[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NCC1CCCCC1
InChIInChI=1S/C21H29FN2O6S/c1-15(20(25)23-14-16-5-3-2-4-6-16)30-21(26)18-13-17(7-8-19(18)22)31(27,28)24-9-11-29-12-10-24/h7-8,13,15-16H,2-6,9-12,14H2,1H3,(H,23,25)
InChIKeyRNBKXTGTUSJHHQ-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.09
Rot. Bonds7

About [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 4846547) has the molecular formula C21H29FN2O6S and a molecular weight of 456.54 g/mol. Its IUPAC name is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID4846547
Molecular FormulaC21H29FN2O6S
Molecular Weight456.54 g/mol
Exact Mass456.17
IUPAC Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NCC1CCCCC1
InChIInChI=1S/C21H29FN2O6S/c1-15(20(25)23-14-16-5-3-2-4-6-16)30-21(26)18-13-17(7-8-19(18)22)31(27,28)24-9-11-29-12-10-24/h7-8,13,15-16H,2-6,9-12,14H2,1H3,(H,23,25)
InChIKeyRNBKXTGTUSJHHQ-UHFFFAOYSA-N
XLogP2.09
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
[2-(Cyclopentylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2097778
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
Methyl 1-[2-(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 3367827
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3896394
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4845870
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 5094837
3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953
2-[[4-(Diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
CID 2328727
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 4846547) is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NCC1CCCCC1.
What is the InChIKey of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RNBKXTGTUSJHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O6S/c1-15(20(25)23-14-16-5-3-2-4-6-16)30-21(26)18-13-17(7-8-19(18)22)31(27,28)24-9-11-29-12-10-24/h7-8,13,15-16H,2-6,9-12,14H2,1H3,(H,23,25).
What are the key properties of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 456.54 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4846547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).