(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine

C23H27NO2S — CID 135067373

IUPAC(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)[C@]1(C)CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C23H27NO2S/c1-18(2)23(4)16-17-24(22(23)15-12-20-8-6-5-7-9-20)27(25,26)21-13-10-19(3)11-14-21/h5-15,22H,1,16-17H2,2-4H3/b15-12+/t22-,23+/m1/s1
InChIKeyIYRGOPNQSLWRNG-ARNRTBJWSA-N
MW381.54 g/mol
LogP5.05
Rot. Bonds5

About (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine

(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine (PubChem CID 135067373) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine.

Molecular Properties

Compound Name(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine
PubChem CID135067373
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC Name(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)[C@]1(C)CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C23H27NO2S/c1-18(2)23(4)16-17-24(22(23)15-12-20-8-6-5-7-9-20)27(25,26)21-13-10-19(3)11-14-21/h5-15,22H,1,16-17H2,2-4H3/b15-12+/t22-,23+/m1/s1
InChIKeyIYRGOPNQSLWRNG-ARNRTBJWSA-N
XLogP5.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine?
The IUPAC name of (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine (CID 135067373) is (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine.
What is the SMILES notation for (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine?
The canonical SMILES for (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine is C=C(C)[C@]1(C)CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine?
The InChIKey is IYRGOPNQSLWRNG-ARNRTBJWSA-N. The full InChI is InChI=1S/C23H27NO2S/c1-18(2)23(4)16-17-24(22(23)15-12-20-8-6-5-7-9-20)27(25,26)21-13-10-19(3)11-14-21/h5-15,22H,1,16-17H2,2-4H3/b15-12+/t22-,23+/m1/s1.
What are the key properties of (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine?
(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine has a molecular weight of 381.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine is sourced from PubChem (CID 135067373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).