[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

C24H28F2N2O5S — CID 55424239

IUPAC[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCC(OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H28F2N2O5S/c1-17(24(30)28-13-10-19(11-14-28)15-18-5-3-2-4-6-18)33-23(29)9-12-27-34(31,32)20-7-8-21(25)22(26)16-20/h2-8,16-17,19,27H,9-15H2,1H3
InChIKeyMKPHVIRVHBOVSX-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.05
Rot. Bonds9

About [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (PubChem CID 55424239) has the molecular formula C24H28F2N2O5S and a molecular weight of 494.56 g/mol. Its IUPAC name is [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
PubChem CID55424239
Molecular FormulaC24H28F2N2O5S
Molecular Weight494.56 g/mol
Exact Mass494.17
IUPAC Name[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCC(OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H28F2N2O5S/c1-17(24(30)28-13-10-19(11-14-28)15-18-5-3-2-4-6-18)33-23(29)9-12-27-34(31,32)20-7-8-21(25)22(26)16-20/h2-8,16-17,19,27H,9-15H2,1H3
InChIKeyMKPHVIRVHBOVSX-UHFFFAOYSA-N
XLogP3.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55490199
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 8954623
[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8994150
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonylamino]butanoate
CID 30825477
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55423916
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 26535228
3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 122065991
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55367914
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55322337
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414454
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 55425172
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738907

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (CID 55424239) is [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is CC(OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The InChIKey is MKPHVIRVHBOVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O5S/c1-17(24(30)28-13-10-19(11-14-28)15-18-5-3-2-4-6-18)33-23(29)9-12-27-34(31,32)20-7-8-21(25)22(26)16-20/h2-8,16-17,19,27H,9-15H2,1H3.
What are the key properties of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate has a molecular weight of 494.56 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55424239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).