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

C16H24N2O6S2 — CID 162365500

IUPACethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIInChI=1S/C16H24N2O6S2/c1-4-17(5-2)25(20,21)14-7-9-15(10-8-14)26(22,23)18-11-13(12-18)16(19)24-6-3/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyHQIUBIJZPWTYLL-UHFFFAOYSA-N
MW404.51 g/mol
LogP0.90
Rot. Bonds8

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

ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate (PubChem CID 162365500) has the molecular formula C16H24N2O6S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate
PubChem CID162365500
Molecular FormulaC16H24N2O6S2
Molecular Weight404.51 g/mol
Exact Mass404.11
IUPAC Nameethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIInChI=1S/C16H24N2O6S2/c1-4-17(5-2)25(20,21)14-7-9-15(10-8-14)26(22,23)18-11-13(12-18)16(19)24-6-3/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyHQIUBIJZPWTYLL-UHFFFAOYSA-N
XLogP0.90
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.90
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]sulfonylazetidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate (CID 162365500) is ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate is CCOC(=O)C1CN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1.
What is the InChIKey of ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate?
The InChIKey is HQIUBIJZPWTYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S2/c1-4-17(5-2)25(20,21)14-7-9-15(10-8-14)26(22,23)18-11-13(12-18)16(19)24-6-3/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate?
ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylazetidine-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 0.90, 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]sulfonylazetidine-3-carboxylate is sourced from PubChem (CID 162365500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).