ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate

C16H22N2O5S — CID 654348

IUPACethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-2-23-16(20)10-9-15(19)17-13-5-7-14(8-6-13)24(21,22)18-11-3-4-12-18/h5-8H,2-4,9-12H2,1H3,(H,17,19)
InChIKeyILPDWOWZFYYAMC-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.75
Rot. Bonds7

About ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate

ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate (PubChem CID 654348) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate
PubChem CID654348
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Nameethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-2-23-16(20)10-9-15(19)17-13-5-7-14(8-6-13)24(21,22)18-11-3-4-12-18/h5-8H,2-4,9-12H2,1H3,(H,17,19)
InChIKeyILPDWOWZFYYAMC-UHFFFAOYSA-N
XLogP1.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate?
The IUPAC name of ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate (CID 654348) is ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate is CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate?
The InChIKey is ILPDWOWZFYYAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-2-23-16(20)10-9-15(19)17-13-5-7-14(8-6-13)24(21,22)18-11-3-4-12-18/h5-8H,2-4,9-12H2,1H3,(H,17,19).
What are the key properties of ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate?
ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate has a molecular weight of 354.43 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(4-pyrrolidin-1-ylsulfonylanilino)butanoate is sourced from PubChem (CID 654348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).