(3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine

C15H18ClNO2S — CID 177402362

IUPAC(3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine
SMILESC=CC1CN(S(=O)(=O)c2ccccc2)C/C1=C(/Cl)CC
InChIInChI=1S/C15H18ClNO2S/c1-3-12-10-17(11-14(12)15(16)4-2)20(18,19)13-8-6-5-7-9-13/h3,5-9,12H,1,4,10-11H2,2H3/b15-14-
InChIKeyRNBKMGZVHNIAOL-PFONDFGASA-N
MW311.83 g/mol
LogP3.40
Rot. Bonds4

About (3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine

(3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine (PubChem CID 177402362) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is (3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine.

Molecular Properties

Compound Name(3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine
PubChem CID177402362
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name(3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine
SMILESC=CC1CN(S(=O)(=O)c2ccccc2)C/C1=C(/Cl)CC
InChIInChI=1S/C15H18ClNO2S/c1-3-12-10-17(11-14(12)15(16)4-2)20(18,19)13-8-6-5-7-9-13/h3,5-9,12H,1,4,10-11H2,2H3/b15-14-
InChIKeyRNBKMGZVHNIAOL-PFONDFGASA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.40
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

(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile
CID 177431926
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
(3R,4E)-1-(benzenesulfonyl)-3-[(E)-but-1-enyl]-4-ethylidenepyrrolidine
CID 177408132
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
(3R,4E)-1-(benzenesulfonyl)-3-[(E)-prop-1-enyl]-4-propylidenepyrrolidine
CID 177495414
1-(benzenesulfonyl)-4-propylsulfonylpiperazine
CID 719624
(3E,4R)-1-(benzenesulfonyl)-3-benzylidene-4-[(E)-prop-1-enyl]pyrrolidine
CID 177423919
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
[4-(benzenesulfonyl)-6-ethylpiperazin-2-yl]methanediol
CID 142841051
3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine
CID 44598036
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine?
The IUPAC name of (3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine (CID 177402362) is (3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine.
What is the SMILES notation for (3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine?
The canonical SMILES for (3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine is C=CC1CN(S(=O)(=O)c2ccccc2)C/C1=C(/Cl)CC.
What is the InChIKey of (3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine?
The InChIKey is RNBKMGZVHNIAOL-PFONDFGASA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-3-12-10-17(11-14(12)15(16)4-2)20(18,19)13-8-6-5-7-9-13/h3,5-9,12H,1,4,10-11H2,2H3/b15-14-.
What are the key properties of (3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine?
(3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine has a molecular weight of 311.83 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine is sourced from PubChem (CID 177402362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).