[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C20H21NO4S — CID 8664651

IUPAC[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OC/C=C/c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H21NO4S/c22-20(25-16-6-9-17-7-2-1-3-8-17)18-10-12-19(13-11-18)26(23,24)21-14-4-5-15-21/h1-3,6-13H,4-5,14-16H2/b9-6+
InChIKeyGPBQQTQXVPHEMA-RMKNXTFCSA-N
MW371.46 g/mol
LogP3.34
Rot. Bonds6

About [(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 8664651) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID8664651
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OC/C=C/c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H21NO4S/c22-20(25-16-6-9-17-7-2-1-3-8-17)18-10-12-19(13-11-18)26(23,24)21-14-4-5-15-21/h1-3,6-13H,4-5,14-16H2/b9-6+
InChIKeyGPBQQTQXVPHEMA-RMKNXTFCSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680002
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29169317
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
3-phenylprop-2-enyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 71953380

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 8664651) is [(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(OC/C=C/c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is GPBQQTQXVPHEMA-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21NO4S/c22-20(25-16-6-9-17-7-2-1-3-8-17)18-10-12-19(13-11-18)26(23,24)21-14-4-5-15-21/h1-3,6-13H,4-5,14-16H2/b9-6+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 371.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 8664651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).