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

C23H26ClNO2S — CID 134944241

IUPAC(2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)[C@]1(C)CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClNO2S/c1-17(2)23(4)15-16-25(28(26,27)21-12-5-18(3)6-13-21)22(23)14-9-19-7-10-20(24)11-8-19/h5-14,22H,1,15-16H2,2-4H3/b14-9+/t22-,23+/m1/s1
InChIKeyOUKATRBMBDABCF-KKUYCRAGSA-N
MW415.99 g/mol
LogP5.71
Rot. Bonds5

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

(2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine (PubChem CID 134944241) has the molecular formula C23H26ClNO2S and a molecular weight of 415.99 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
PubChem CID134944241
Molecular FormulaC23H26ClNO2S
Molecular Weight415.99 g/mol
Exact Mass415.14
IUPAC Name(2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)[C@]1(C)CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClNO2S/c1-17(2)23(4)15-16-25(28(26,27)21-12-5-18(3)6-13-21)22(23)14-9-19-7-10-20(24)11-8-19/h5-14,22H,1,15-16H2,2-4H3/b14-9+/t22-,23+/m1/s1
InChIKeyOUKATRBMBDABCF-KKUYCRAGSA-N
XLogP5.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.99
LogP ≤ 55.71
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)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine?
The IUPAC name of (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine (CID 134944241) is (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine.
What is the SMILES notation for (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine?
The canonical SMILES for (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-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/c1ccc(Cl)cc1.
What is the InChIKey of (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine?
The InChIKey is OUKATRBMBDABCF-KKUYCRAGSA-N. The full InChI is InChI=1S/C23H26ClNO2S/c1-17(2)23(4)15-16-25(28(26,27)21-12-5-18(3)6-13-21)22(23)14-9-19-7-10-20(24)11-8-19/h5-14,22H,1,15-16H2,2-4H3/b14-9+/t22-,23+/m1/s1.
What are the key properties of (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine?
(2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine has a molecular weight of 415.99 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine is sourced from PubChem (CID 134944241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).