(2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine

C15H20FNO2S — CID 102431134

IUPAC(2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2/C=C/[C@@H](C)F)cc1
InChIInChI=1S/C15H20FNO2S/c1-12-5-9-15(10-6-12)20(18,19)17-11-3-4-14(17)8-7-13(2)16/h5-10,13-14H,3-4,11H2,1-2H3/b8-7+/t13-,14-/m1/s1
InChIKeyUBYADWKKDNKCCP-GODNBWANSA-N
MW297.40 g/mol
LogP3.06
Rot. Bonds4

About (2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine

(2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 102431134) has the molecular formula C15H20FNO2S and a molecular weight of 297.40 g/mol. Its IUPAC name is (2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID102431134
Molecular FormulaC15H20FNO2S
Molecular Weight297.40 g/mol
Exact Mass297.12
IUPAC Name(2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2/C=C/[C@@H](C)F)cc1
InChIInChI=1S/C15H20FNO2S/c1-12-5-9-15(10-6-12)20(18,19)17-11-3-4-14(17)8-7-13(2)16/h5-10,13-14H,3-4,11H2,1-2H3/b8-7+/t13-,14-/m1/s1
InChIKeyUBYADWKKDNKCCP-GODNBWANSA-N
XLogP3.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.06
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

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CID 78431
p-Toluenesulfonamide, N,N-diethyl-
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SB-258741
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6-[(4-Methylphenyl)sulfonyl]-6-azabicyclo[3.2.1]octane
CID 613677
3-Methyl-1-[(4-methylphenyl)sulfonyl]piperidine
CID 2842402
4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 3674522
50487-72-4
CID 351447
Ditolamide
CID 208847
2-(4-Fluorophenyl)-1-tosylpyrrolidine
CID 17950211
N-Benzyl-N-isopropyl-4-methyl-benzenesulfonamide
CID 668963
N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 2738507
N-(4-(5-(allyl(methyl)amino)pentyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567773

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine (CID 102431134) is (2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2/C=C/[C@@H](C)F)cc1.
What is the InChIKey of (2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is UBYADWKKDNKCCP-GODNBWANSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-12-5-9-15(10-6-12)20(18,19)17-11-3-4-14(17)8-7-13(2)16/h5-10,13-14H,3-4,11H2,1-2H3/b8-7+/t13-,14-/m1/s1.
What are the key properties of (2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
(2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 297.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 102431134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).