[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate

C19H27FN2O5S — CID 30825477

IUPAC[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate
SMILESCC1CCN(C(=O)[C@H](C)OC(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O5S/c1-14-9-12-22(13-10-14)19(24)15(2)27-18(23)4-3-11-21-28(25,26)17-7-5-16(20)6-8-17/h5-8,14-15,21H,3-4,9-13H2,1-2H3/t15-/m0/s1
InChIKeyQEMCYUWAXSAWGN-HNNXBMFYSA-N
MW414.50 g/mol
LogP2.07
Rot. Bonds8

About [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate

[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate (PubChem CID 30825477) has the molecular formula C19H27FN2O5S and a molecular weight of 414.50 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate
PubChem CID30825477
Molecular FormulaC19H27FN2O5S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate
SMILESCC1CCN(C(=O)[C@H](C)OC(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O5S/c1-14-9-12-22(13-10-14)19(24)15(2)27-18(23)4-3-11-21-28(25,26)17-7-5-16(20)6-8-17/h5-8,14-15,21H,3-4,9-13H2,1-2H3/t15-/m0/s1
InChIKeyQEMCYUWAXSAWGN-HNNXBMFYSA-N
XLogP2.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzenesulfonamide
CID 3160566
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55424239
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55358827
4-fluoro-N-[3-[(3S,4S)-3-methoxy-4-methylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 99789398
N-[3-(dimethylamino)propyl]-4-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 109059596
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988320
N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 2537450
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848780
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55320301
4-tert-butyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112991053
ethyl 1-[2-[3-(4-fluorophenyl)propanoyloxy]propanoyl]piperidine-4-carboxylate
CID 55380370
4-fluoro-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 55136827

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate?
The IUPAC name of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate (CID 30825477) is [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate.
What is the SMILES notation for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate?
The canonical SMILES for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate is CC1CCN(C(=O)[C@H](C)OC(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate?
The InChIKey is QEMCYUWAXSAWGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27FN2O5S/c1-14-9-12-22(13-10-14)19(24)15(2)27-18(23)4-3-11-21-28(25,26)17-7-5-16(20)6-8-17/h5-8,14-15,21H,3-4,9-13H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate?
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate has a molecular weight of 414.50 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 30825477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).