(3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine

C16H21NO2S — CID 177408132

IUPAC(3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine
SMILESC/C=C1/CN(S(=O)(=O)c2ccccc2)C[C@@H]1/C=C/CC
InChIInChI=1S/C16H21NO2S/c1-3-5-9-15-13-17(12-14(15)4-2)20(18,19)16-10-7-6-8-11-16/h4-11,15H,3,12-13H2,1-2H3/b9-5+,14-4-/t15-/m0/s1
InChIKeyBVSLQIVQNYNPFY-QHXNRYOSSA-N
MW291.42 g/mol
LogP3.22
Rot. Bonds4

About (3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine

(3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine (PubChem CID 177408132) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine.

Molecular Properties

Compound Name(3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine
PubChem CID177408132
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine
SMILESC/C=C1/CN(S(=O)(=O)c2ccccc2)C[C@@H]1/C=C/CC
InChIInChI=1S/C16H21NO2S/c1-3-5-9-15-13-17(12-14(15)4-2)20(18,19)16-10-7-6-8-11-16/h4-11,15H,3,12-13H2,1-2H3/b9-5+,14-4-/t15-/m0/s1
InChIKeyBVSLQIVQNYNPFY-QHXNRYOSSA-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'}

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Related Compounds

(3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine
CID 177495414
(3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine
CID 177423919
(3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine
CID 177402362
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
CID 54763073
1-(benzenesulfonyl)-3-butan-2-ylpyrrolidine
CID 134383141
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
[4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol
CID 142841051

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine?
The IUPAC name of (3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine (CID 177408132) is (3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine.
What is the SMILES notation for (3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine?
The canonical SMILES for (3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine is C/C=C1/CN(S(=O)(=O)c2ccccc2)C[C@@H]1/C=C/CC.
What is the InChIKey of (3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine?
The InChIKey is BVSLQIVQNYNPFY-QHXNRYOSSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-3-5-9-15-13-17(12-14(15)4-2)20(18,19)16-10-7-6-8-11-16/h4-11,15H,3,12-13H2,1-2H3/b9-5+,14-4-/t15-/m0/s1.
What are the key properties of (3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine?
(3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine 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)-but-1-enyl]-4-ethylidenepyrrolidine is sourced from PubChem (CID 177408132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).