ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate

C19H28N2O6S2 — CID 162365354

IUPACethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CC(CN(S(=O)(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C1)C2
InChIInChI=1S/C19H28N2O6S2/c1-4-20(5-2)28(23,24)16-7-9-17(10-8-16)29(25,26)21-13-15-11-19(12-15,14-21)18(22)27-6-3/h7-10,15H,4-6,11-14H2,1-3H3
InChIKeyKZZFTSPOCKILIQ-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.68
Rot. Bonds8

About ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate

ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate (PubChem CID 162365354) has the molecular formula C19H28N2O6S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
PubChem CID162365354
Molecular FormulaC19H28N2O6S2
Molecular Weight444.58 g/mol
Exact Mass444.14
IUPAC Nameethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CC(CN(S(=O)(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C1)C2
InChIInChI=1S/C19H28N2O6S2/c1-4-20(5-2)28(23,24)16-7-9-17(10-8-16)29(25,26)21-13-15-11-19(12-15,14-21)18(22)27-6-3/h7-10,15H,4-6,11-14H2,1-3H3
InChIKeyKZZFTSPOCKILIQ-UHFFFAOYSA-N
XLogP1.68
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
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 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate?
The IUPAC name of ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate (CID 162365354) is ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate?
The canonical SMILES for ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate is CCOC(=O)C12CC(CN(S(=O)(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C1)C2.
What is the InChIKey of ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate?
The InChIKey is KZZFTSPOCKILIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S2/c1-4-20(5-2)28(23,24)16-7-9-17(10-8-16)29(25,26)21-13-15-11-19(12-15,14-21)18(22)27-6-3/h7-10,15H,4-6,11-14H2,1-3H3.
What are the key properties of ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate?
ethyl 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate has a molecular weight of 444.58 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 3-[4-(diethylsulfamoyl)phenyl]sulfonyl-3-azabicyclo[3.1.1]heptane-1-carboxylate is sourced from PubChem (CID 162365354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).