[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C21H29FN2O6S — CID 42972405

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCC1C
InChIInChI=1S/C21H29FN2O6S/c1-14-5-3-4-6-18(14)23-20(25)15(2)30-21(26)16-7-8-17(22)19(13-16)31(27,28)24-9-11-29-12-10-24/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,23,25)
InChIKeyKVGOOFZYZQMMGM-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.09
Rot. Bonds6

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 42972405) has the molecular formula C21H29FN2O6S and a molecular weight of 456.54 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID42972405
Molecular FormulaC21H29FN2O6S
Molecular Weight456.54 g/mol
Exact Mass456.17
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCC1C
InChIInChI=1S/C21H29FN2O6S/c1-14-5-3-4-6-18(14)23-20(25)15(2)30-21(26)16-7-8-17(22)19(13-16)31(27,28)24-9-11-29-12-10-24/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,23,25)
InChIKeyKVGOOFZYZQMMGM-UHFFFAOYSA-N
XLogP2.09
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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

Analyze [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 98869376
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 24982903
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7694523
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 46788535
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 98869513
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 39906080
[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42900621
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594
(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16578086
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 98605199
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 98652937
(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 9332032

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 42972405) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is CC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is KVGOOFZYZQMMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O6S/c1-14-5-3-4-6-18(14)23-20(25)15(2)30-21(26)16-7-8-17(22)19(13-16)31(27,28)24-9-11-29-12-10-24/h7-8,13-15,18H,3-6,9-12H2,1-2H3,(H,23,25).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 456.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 42972405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).