[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C19H28N2O5S — CID 7570229

IUPAC[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)cc1C
InChIInChI=1S/C19H28N2O5S/c1-13-7-14(2)11-21(10-13)18(22)12-26-19(23)9-20-27(24,25)17-6-5-15(3)16(4)8-17/h5-6,8,13-14,20H,7,9-12H2,1-4H3/t13-,14+
InChIKeyYXUYRQVTMDRLJT-OKILXGFUSA-N
MW396.51 g/mol
LogP1.63
Rot. Bonds6

About [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 7570229) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID7570229
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)cc1C
InChIInChI=1S/C19H28N2O5S/c1-13-7-14(2)11-21(10-13)18(22)12-26-19(23)9-20-27(24,25)17-6-5-15(3)16(4)8-17/h5-6,8,13-14,20H,7,9-12H2,1-4H3/t13-,14+
InChIKeyYXUYRQVTMDRLJT-OKILXGFUSA-N
XLogP1.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2457121
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2645845
(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234571
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569957
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55479848
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570026
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902012
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570249
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234482
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570278
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570005

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 7570229) is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)cc1C.
What is the InChIKey of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is YXUYRQVTMDRLJT-OKILXGFUSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-13-7-14(2)11-21(10-13)18(22)12-26-19(23)9-20-27(24,25)17-6-5-15(3)16(4)8-17/h5-6,8,13-14,20H,7,9-12H2,1-4H3/t13-,14+.
What are the key properties of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 396.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7570229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).