ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate

C18H28N2O7S2 — CID 166632946

IUPACethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](O)CN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIInChI=1S/C18H28N2O7S2/c1-4-19(5-2)28(23,24)16-7-9-17(10-8-16)29(25,26)20-12-14(11-15(21)13-20)18(22)27-6-3/h7-10,14-15,21H,4-6,11-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyLHWDDCORGIWLCS-CABCVRRESA-N
MW448.56 g/mol
LogP0.65
Rot. Bonds8

About ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate

ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate (PubChem CID 166632946) has the molecular formula C18H28N2O7S2 and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate
PubChem CID166632946
Molecular FormulaC18H28N2O7S2
Molecular Weight448.56 g/mol
Exact Mass448.13
IUPAC Nameethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](O)CN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIInChI=1S/C18H28N2O7S2/c1-4-19(5-2)28(23,24)16-7-9-17(10-8-16)29(25,26)20-12-14(11-15(21)13-20)18(22)27-6-3/h7-10,14-15,21H,4-6,11-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyLHWDDCORGIWLCS-CABCVRRESA-N
XLogP0.65
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate?
The IUPAC name of ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate (CID 166632946) is ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate is CCOC(=O)[C@@H]1C[C@H](O)CN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1.
What is the InChIKey of ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate?
The InChIKey is LHWDDCORGIWLCS-CABCVRRESA-N. The full InChI is InChI=1S/C18H28N2O7S2/c1-4-19(5-2)28(23,24)16-7-9-17(10-8-16)29(25,26)20-12-14(11-15(21)13-20)18(22)27-6-3/h7-10,14-15,21H,4-6,11-13H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate?
ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-5-hydroxypiperidine-3-carboxylate is sourced from PubChem (CID 166632946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).