(3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine

C16H21NO2S — CID 177495414

IUPAC(3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine
SMILESC/C=C/[C@H]1CN(S(=O)(=O)c2ccccc2)C/C1=C/CC
InChIInChI=1S/C16H21NO2S/c1-3-8-14-12-17(13-15(14)9-4-2)20(18,19)16-10-6-5-7-11-16/h3,5-11,14H,4,12-13H2,1-2H3/b8-3+,15-9-/t14-/m0/s1
InChIKeyYPSILWYUUVXALF-LRDBBJLMSA-N
MW291.42 g/mol
LogP3.22
Rot. Bonds4

About (3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine

(3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine (PubChem CID 177495414) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine.

Molecular Properties

Compound Name(3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine
PubChem CID177495414
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine
SMILESC/C=C/[C@H]1CN(S(=O)(=O)c2ccccc2)C/C1=C/CC
InChIInChI=1S/C16H21NO2S/c1-3-8-14-12-17(13-15(14)9-4-2)20(18,19)16-10-6-5-7-11-16/h3,5-11,14H,4,12-13H2,1-2H3/b8-3+,15-9-/t14-/m0/s1
InChIKeyYPSILWYUUVXALF-LRDBBJLMSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine
CID 177423919
(3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine
CID 177408132
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
(3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine
CID 177402362
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222
[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 11450753
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
CID 54763073
1-(benzenesulfonyl)-3-fluoroazetidine
CID 141433694

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine?
The IUPAC name of (3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine (CID 177495414) is (3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine.
What is the SMILES notation for (3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine?
The canonical SMILES for (3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine is C/C=C/[C@H]1CN(S(=O)(=O)c2ccccc2)C/C1=C/CC.
What is the InChIKey of (3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine?
The InChIKey is YPSILWYUUVXALF-LRDBBJLMSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-3-8-14-12-17(13-15(14)9-4-2)20(18,19)16-10-6-5-7-11-16/h3,5-11,14H,4,12-13H2,1-2H3/b8-3+,15-9-/t14-/m0/s1.
What are the key properties of (3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine?
(3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine has a molecular weight of 291.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine is sourced from PubChem (CID 177495414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).