propyl 4-pyrrolidin-1-ylsulfonylbenzoate

C14H19NO4S — CID 154024928

IUPACpropyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C14H19NO4S/c1-2-11-19-14(16)12-5-7-13(8-6-12)20(17,18)15-9-3-4-10-15/h5-8H,2-4,9-11H2,1H3
InChIKeyCNKQUOBXOUMRJY-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.04
Rot. Bonds5

About propyl 4-pyrrolidin-1-ylsulfonylbenzoate

propyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 154024928) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is propyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namepropyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID154024928
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namepropyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C14H19NO4S/c1-2-11-19-14(16)12-5-7-13(8-6-12)20(17,18)15-9-3-4-10-15/h5-8H,2-4,9-11H2,1H3
InChIKeyCNKQUOBXOUMRJY-UHFFFAOYSA-N
XLogP2.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate
CID 9292825
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553643
2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2117828
propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 46616093
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899

Frequently Asked Questions

What is the IUPAC name of propyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of propyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 154024928) is propyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for propyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for propyl 4-pyrrolidin-1-ylsulfonylbenzoate is CCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of propyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is CNKQUOBXOUMRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-11-19-14(16)12-5-7-13(8-6-12)20(17,18)15-9-3-4-10-15/h5-8H,2-4,9-11H2,1H3.
What are the key properties of propyl 4-pyrrolidin-1-ylsulfonylbenzoate?
propyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 297.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 154024928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).