[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate

C21H32N2O5S — CID 2546315

IUPAC[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)ccc1C
InChIInChI=1S/C21H32N2O5S/c1-6-22(7-2)29(26,27)19-13-18(12-11-15(19)3)21(25)28-14-20(24)23-16(4)9-8-10-17(23)5/h11-13,16-17H,6-10,14H2,1-5H3/t16-,17+
InChIKeyRDUKSTDYWUUBOI-CALCHBBNSA-N
MW424.56 g/mol
LogP2.97
Rot. Bonds7

About [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 2546315) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID2546315
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)ccc1C
InChIInChI=1S/C21H32N2O5S/c1-6-22(7-2)29(26,27)19-13-18(12-11-15(19)3)21(25)28-14-20(24)23-16(4)9-8-10-17(23)5/h11-13,16-17H,6-10,14H2,1-5H3/t16-,17+
InChIKeyRDUKSTDYWUUBOI-CALCHBBNSA-N
XLogP2.97
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate with MolForge

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Related Compounds

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313381
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7768004
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4113260
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943472
(2-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545780
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2387502
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 11917623
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2108773
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 51933163
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2645173
2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545764

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate (CID 2546315) is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)ccc1C.
What is the InChIKey of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is RDUKSTDYWUUBOI-CALCHBBNSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-6-22(7-2)29(26,27)19-13-18(12-11-15(19)3)21(25)28-14-20(24)23-16(4)9-8-10-17(23)5/h11-13,16-17H,6-10,14H2,1-5H3/t16-,17+.
What are the key properties of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 424.56 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 2546315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).