[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

C20H30N2O5S — CID 7768004

IUPAC[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C20H30N2O5S/c1-14(2)21(5)28(25,26)18-11-7-10-17(12-18)20(24)27-13-19(23)22-15(3)8-6-9-16(22)4/h7,10-12,14-16H,6,8-9,13H2,1-5H3/t15-,16+
InChIKeyICJIRNIPEGWQNW-IYBDPMFKSA-N
MW410.54 g/mol
LogP2.66
Rot. Bonds6

About [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 7768004) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID7768004
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C20H30N2O5S/c1-14(2)21(5)28(25,26)18-11-7-10-17(12-18)20(24)27-13-19(23)22-15(3)8-6-9-16(22)4/h7,10-12,14-16H,6,8-9,13H2,1-5H3/t15-,16+
InChIKeyICJIRNIPEGWQNW-IYBDPMFKSA-N
XLogP2.66
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313381
[2-(cyclopentylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753771
[2-(methylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753650
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943472
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
2-benzoyloxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30547919
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546315
[2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753639
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 51933163
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960735
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753651
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204781

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 7768004) is [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is CC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2[C@H](C)CCC[C@@H]2C)c1.
What is the InChIKey of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is ICJIRNIPEGWQNW-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-14(2)21(5)28(25,26)18-11-7-10-17(12-18)20(24)27-13-19(23)22-15(3)8-6-9-16(22)4/h7,10-12,14-16H,6,8-9,13H2,1-5H3/t15-,16+.
What are the key properties of [2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 410.54 g/mol, XLogP of 2.66, 6 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-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 7768004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).