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

C17H26N2O6S2 — CID 162365498

IUPACethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIInChI=1S/C17H26N2O6S2/c1-4-18(5-2)26(21,22)15-7-9-16(10-8-15)27(23,24)19-12-11-14(13-19)17(20)25-6-3/h7-10,14H,4-6,11-13H2,1-3H3/t14-/m1/s1
InChIKeyIDWLGGZPVINOKI-CQSZACIVSA-N
MW418.54 g/mol
LogP1.29
Rot. Bonds8

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

ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate (PubChem CID 162365498) has the molecular formula C17H26N2O6S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate
PubChem CID162365498
Molecular FormulaC17H26N2O6S2
Molecular Weight418.54 g/mol
Exact Mass418.12
IUPAC Nameethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIInChI=1S/C17H26N2O6S2/c1-4-18(5-2)26(21,22)15-7-9-16(10-8-15)27(23,24)19-12-11-14(13-19)17(20)25-6-3/h7-10,14H,4-6,11-13H2,1-3H3/t14-/m1/s1
InChIKeyIDWLGGZPVINOKI-CQSZACIVSA-N
XLogP1.29
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate (CID 162365498) is ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate?
The InChIKey is IDWLGGZPVINOKI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N2O6S2/c1-4-18(5-2)26(21,22)15-7-9-16(10-8-15)27(23,24)19-12-11-14(13-19)17(20)25-6-3/h7-10,14H,4-6,11-13H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate?
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 162365498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).