[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate

C18H26N2O6S — CID 8943472

IUPAC[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C18H26N2O6S/c1-13-6-5-7-14(2)20(13)17(21)12-26-18(22)15-8-10-16(11-9-15)27(23,24)19(3)25-4/h8-11,13-14H,5-7,12H2,1-4H3/t13-,14-/m0/s1
InChIKeyIEAJSTHAJKGMFX-KBPBESRZSA-N
MW398.48 g/mol
LogP1.81
Rot. Bonds6

About [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate

[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8943472) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8943472
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C18H26N2O6S/c1-13-6-5-7-14(2)20(13)17(21)12-26-18(22)15-8-10-16(11-9-15)27(23,24)19(3)25-4/h8-11,13-14H,5-7,12H2,1-4H3/t13-,14-/m0/s1
InChIKeyIEAJSTHAJKGMFX-KBPBESRZSA-N
XLogP1.81
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[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-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7768004
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828473
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2645173
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7849064
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313381
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 42900565
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546315
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204410
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603726
[2-(4-chlorophenyl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943217
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257342

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate (CID 8943472) is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is IEAJSTHAJKGMFX-KBPBESRZSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-13-6-5-7-14(2)20(13)17(21)12-26-18(22)15-8-10-16(11-9-15)27(23,24)19(3)25-4/h8-11,13-14H,5-7,12H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 398.48 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8943472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).