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

C18H28N2O6S2 — CID 3188539

IUPACethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIInChI=1S/C18H28N2O6S2/c1-4-19(5-2)27(22,23)16-9-11-17(12-10-16)28(24,25)20-13-7-8-15(14-20)18(21)26-6-3/h9-12,15H,4-8,13-14H2,1-3H3
InChIKeyYXHKYCUPYONBDS-UHFFFAOYSA-N
MW432.56 g/mol
LogP1.68
Rot. Bonds8

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

ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 3188539) has the molecular formula C18H28N2O6S2 and a molecular weight of 432.56 g/mol. Its IUPAC name is ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID3188539
Molecular FormulaC18H28N2O6S2
Molecular Weight432.56 g/mol
Exact Mass432.14
IUPAC Nameethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIInChI=1S/C18H28N2O6S2/c1-4-19(5-2)27(22,23)16-9-11-17(12-10-16)28(24,25)20-13-7-8-15(14-20)18(21)26-6-3/h9-12,15H,4-8,13-14H2,1-3H3
InChIKeyYXHKYCUPYONBDS-UHFFFAOYSA-N
XLogP1.68
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate (CID 3188539) is ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1.
What is the InChIKey of ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is YXHKYCUPYONBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6S2/c1-4-19(5-2)27(22,23)16-9-11-17(12-10-16)28(24,25)20-13-7-8-15(14-20)18(21)26-6-3/h9-12,15H,4-8,13-14H2,1-3H3.
What are the key properties of ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3188539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).