3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine

C20H21NO2S — CID 44598036

IUPAC3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)C1CN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1=C
InChIInChI=1S/C20H21NO2S/c1-15(2)20-14-21(13-16(20)3)24(22,23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,20H,1,3,13-14H2,2H3
InChIKeyJMYHKWZUOBCQFM-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.11
Rot. Bonds4

About 3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine

3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine (PubChem CID 44598036) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine.

Molecular Properties

Compound Name3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine
PubChem CID44598036
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)C1CN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1=C
InChIInChI=1S/C20H21NO2S/c1-15(2)20-14-21(13-16(20)3)24(22,23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,20H,1,3,13-14H2,2H3
InChIKeyJMYHKWZUOBCQFM-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
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

3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine
CID 44597999
(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
CID 139186103
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
2,6-dimethyl-4-(4-phenylphenyl)sulfonylmorpholine
CID 3274124
6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine
CID 102285903
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol
CID 18440981
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
CID 54763073
(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 139037679
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134866859

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine?
The IUPAC name of 3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine (CID 44598036) is 3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine.
What is the SMILES notation for 3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine?
The canonical SMILES for 3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine is C=C(C)C1CN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1=C.
What is the InChIKey of 3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine?
The InChIKey is JMYHKWZUOBCQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-15(2)20-14-21(13-16(20)3)24(22,23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,20H,1,3,13-14H2,2H3.
What are the key properties of 3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine?
3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine has a molecular weight of 339.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine is sourced from PubChem (CID 44598036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).