[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate

C18H26N2O5S — CID 7448825

IUPAC[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C18H26N2O5S/c1-12-7-5-8-13(2)20(12)17(21)14(3)25-18(22)15-9-6-10-16(11-15)26(23,24)19-4/h6,9-14,19H,5,7-8H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyGVIIWYLOGGKOJE-MELADBBJSA-N
MW382.48 g/mol
LogP1.93
Rot. Bonds5

About [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (PubChem CID 7448825) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
PubChem CID7448825
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C18H26N2O5S/c1-12-7-5-8-13(2)20(12)17(21)14(3)25-18(22)15-9-6-10-16(11-15)26(23,24)19-4/h6,9-14,19H,5,7-8H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyGVIIWYLOGGKOJE-MELADBBJSA-N
XLogP1.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate
CID 7704931
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700840
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 98291684
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7284251
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 7448357
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320471
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8940397
cyclohexyl 3-(methylsulfamoyl)benzoate
CID 78840543
[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 71903229
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7273553
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605666
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466283

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate (CID 7448825) is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)c1.
What is the InChIKey of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
The InChIKey is GVIIWYLOGGKOJE-MELADBBJSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-12-7-5-8-13(2)20(12)17(21)14(3)25-18(22)15-9-6-10-16(11-15)26(23,24)19-4/h6,9-14,19H,5,7-8H2,1-4H3/t12-,13-,14+/m0/s1.
What are the key properties of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate?
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate has a molecular weight of 382.48 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7448825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).