[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

C20H29FN2O6S — CID 55358827

IUPAC[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCC1CN(C(=O)C(C)OC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)CC(C)O1
InChIInChI=1S/C20H29FN2O6S/c1-14-12-23(13-15(2)28-14)20(25)16(3)29-19(24)6-5-11-22(4)30(26,27)18-9-7-17(21)8-10-18/h7-10,14-16H,5-6,11-13H2,1-4H3
InChIKeyPKDOGPHWNNLEOL-UHFFFAOYSA-N
MW444.53 g/mol
LogP1.79
Rot. Bonds8

About [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 55358827) has the molecular formula C20H29FN2O6S and a molecular weight of 444.53 g/mol. Its IUPAC name is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID55358827
Molecular FormulaC20H29FN2O6S
Molecular Weight444.53 g/mol
Exact Mass444.17
IUPAC Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCC1CN(C(=O)C(C)OC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)CC(C)O1
InChIInChI=1S/C20H29FN2O6S/c1-14-12-23(13-15(2)28-14)20(25)16(3)29-19(24)6-5-11-22(4)30(26,27)18-9-7-17(21)8-10-18/h7-10,14-16H,5-6,11-13H2,1-4H3
InChIKeyPKDOGPHWNNLEOL-UHFFFAOYSA-N
XLogP1.79
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848780
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55420276
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800273
N-[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]-4-fluorobenzenesulfonamide
CID 27661594
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate
CID 30825477
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55311623
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 60573605
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119435042
N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 49071480
N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 119373543
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55322802
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8635365

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 55358827) is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is CC1CN(C(=O)C(C)OC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)CC(C)O1.
What is the InChIKey of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is PKDOGPHWNNLEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O6S/c1-14-12-23(13-15(2)28-14)20(25)16(3)29-19(24)6-5-11-22(4)30(26,27)18-9-7-17(21)8-10-18/h7-10,14-16H,5-6,11-13H2,1-4H3.
What are the key properties of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 444.53 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 55358827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).