ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate

C18H28N2O6S2 — CID 162365324

IUPACethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIInChI=1S/C18H28N2O6S2/c1-4-20(5-2)28(24,25)16-11-9-15(10-12-16)27(22,23)17-8-7-13-19(14-17)18(21)26-6-3/h9-12,17H,4-8,13-14H2,1-3H3/t17-/m1/s1
InChIKeyOYBLNEVEGILMTK-QGZVFWFLSA-N
MW432.56 g/mol
LogP2.11
Rot. Bonds7

About ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate

ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 162365324) has the molecular formula C18H28N2O6S2 and a molecular weight of 432.56 g/mol. Its IUPAC name is ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
PubChem CID162365324
Molecular FormulaC18H28N2O6S2
Molecular Weight432.56 g/mol
Exact Mass432.14
IUPAC Nameethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIInChI=1S/C18H28N2O6S2/c1-4-20(5-2)28(24,25)16-11-9-15(10-12-16)27(22,23)17-8-7-13-19(14-17)18(21)26-6-3/h9-12,17H,4-8,13-14H2,1-3H3/t17-/m1/s1
InChIKeyOYBLNEVEGILMTK-QGZVFWFLSA-N
XLogP2.11
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Piperazinecarboxylic acid, 4-(2-(phenylsulfinyl)ethyl)-, ethyl ester, monohydrochloride
CID 3042247
ethyl (3S)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 162365345
Tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate
CID 164671381
ethyl 4-({(3S,4R)-4-[(4-fluorophenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}amino)piperidine-1-carboxylate
CID 20996488
Ethyl 4-[(3S4R)-4-(4-fluorobenzenesulfonyl)-11-dioxo-1lambda6-thiolan-3-YL]piperazine-1-carboxylate
CID 25763229
Ethyl 4-[[4-(difluoromethylsulfonyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 34039321
Ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate
CID 3042248
4-(4-Fluoro-benzenesulfonyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 11024351
N,N-dimethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide
CID 18538427
N-methoxy-N-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide
CID 18538488
N,N-dimethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfanylbenzenesulfonamide
CID 18538682
N,N-diethyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide
CID 18538933

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate (CID 162365324) is ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate is CCOC(=O)N1CCC[C@@H](S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1.
What is the InChIKey of ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is OYBLNEVEGILMTK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28N2O6S2/c1-4-20(5-2)28(24,25)16-11-9-15(10-12-16)27(22,23)17-8-7-13-19(14-17)18(21)26-6-3/h9-12,17H,4-8,13-14H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate?
ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 162365324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).