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

C20H21NO2S — CID 177423919

IUPAC(3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine
SMILESC/C=C/[C@H]1CN(S(=O)(=O)c2ccccc2)C/C1=C/c1ccccc1
InChIInChI=1S/C20H21NO2S/c1-2-9-18-15-21(24(22,23)20-12-7-4-8-13-20)16-19(18)14-17-10-5-3-6-11-17/h2-14,18H,15-16H2,1H3/b9-2+,19-14-/t18-/m0/s1
InChIKeyCFCJHIDYRHADSP-JPGMGJFFSA-N
MW339.46 g/mol
LogP3.97
Rot. Bonds4

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

(3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine (PubChem CID 177423919) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine.

Molecular Properties

Compound Name(3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine
PubChem CID177423919
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name(3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine
SMILESC/C=C/[C@H]1CN(S(=O)(=O)c2ccccc2)C/C1=C/c1ccccc1
InChIInChI=1S/C20H21NO2S/c1-2-9-18-15-21(24(22,23)20-12-7-4-8-13-20)16-19(18)14-17-10-5-3-6-11-17/h2-14,18H,15-16H2,1H3/b9-2+,19-14-/t18-/m0/s1
InChIKeyCFCJHIDYRHADSP-JPGMGJFFSA-N
XLogP3.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine
CID 177495414
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
CID 54763073
(3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine
CID 177408132
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222
[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 11450753
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 101490249
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
(4Z)-1-(4-methylphenyl)sulfonyl-3-(2-methylprop-1-enyl)-4-(naphthalen-2-ylmethylidene)pyrrolidine
CID 54763074
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
(4R)-1,3-bis(benzenesulfonyl)-4-methylimidazolidine
CID 124927772

Frequently Asked Questions

What is the IUPAC name of (3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine?
The IUPAC name of (3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine (CID 177423919) is (3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine.
What is the SMILES notation for (3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine?
The canonical SMILES for (3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine is C/C=C/[C@H]1CN(S(=O)(=O)c2ccccc2)C/C1=C/c1ccccc1.
What is the InChIKey of (3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine?
The InChIKey is CFCJHIDYRHADSP-JPGMGJFFSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-2-9-18-15-21(24(22,23)20-12-7-4-8-13-20)16-19(18)14-17-10-5-3-6-11-17/h2-14,18H,15-16H2,1H3/b9-2+,19-14-/t18-/m0/s1.
What are the key properties of (3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine?
(3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine has a molecular weight of 339.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine is sourced from PubChem (CID 177423919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).