[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate

C21H27N3O5S2 — CID 43027310

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCC(=O)NCc2cccs2)c1
InChIInChI=1S/C21H27N3O5S2/c1-23(2)31(27,28)17-8-9-19(24-10-4-3-5-11-24)18(13-17)21(26)29-15-20(25)22-14-16-7-6-12-30-16/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,22,25)
InChIKeyKPUSFPNQLRWNMH-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.46
Rot. Bonds8

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate (PubChem CID 43027310) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
PubChem CID43027310
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCC(=O)NCc2cccs2)c1
InChIInChI=1S/C21H27N3O5S2/c1-23(2)31(27,28)17-8-9-19(24-10-4-3-5-11-24)18(13-17)21(26)29-15-20(25)22-14-16-7-6-12-30-16/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,22,25)
InChIKeyKPUSFPNQLRWNMH-UHFFFAOYSA-N
XLogP2.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(dimethylsulfamoyl)-N-ethyl-2-piperidin-1-yl-N-(thiophen-2-ylmethyl)benzamide
CID 134014499
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 42984800
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 2693479
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 4590722
(1,3-dioxoisoindol-2-yl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 43027316
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 6600704
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 7883894
(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 31878076
(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2626484
5-(dimethylsulfamoyl)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 51149690
N-(2-aminoethyl)-5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzamide
CID 119384344

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate (CID 43027310) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate is CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCC(=O)NCc2cccs2)c1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
The InChIKey is KPUSFPNQLRWNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-23(2)31(27,28)17-8-9-19(24-10-4-3-5-11-24)18(13-17)21(26)29-15-20(25)22-14-16-7-6-12-30-16/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,22,25).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate has a molecular weight of 465.60 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 43027310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).