benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate

C23H25NO4S — CID 76653738

IUPACbenzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate
SMILESCc1ccc(S(=O)(=O)C(=CC=CN2CCCC2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO4S/c1-19-11-13-21(14-12-19)29(26,27)22(10-7-17-24-15-5-6-16-24)23(25)28-18-20-8-3-2-4-9-20/h2-4,7-14,17H,5-6,15-16,18H2,1H3
InChIKeyMYLUVAUSWZUPFT-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.01
Rot. Bonds7

About benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate

benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate (PubChem CID 76653738) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate.

Molecular Properties

Compound Namebenzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate
PubChem CID76653738
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Namebenzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate
SMILESCc1ccc(S(=O)(=O)C(=CC=CN2CCCC2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO4S/c1-19-11-13-21(14-12-19)29(26,27)22(10-7-17-24-15-5-6-16-24)23(25)28-18-20-8-3-2-4-9-20/h2-4,7-14,17H,5-6,15-16,18H2,1H3
InChIKeyMYLUVAUSWZUPFT-UHFFFAOYSA-N
XLogP4.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate?
The IUPAC name of benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate (CID 76653738) is benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate.
What is the SMILES notation for benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate?
The canonical SMILES for benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate is Cc1ccc(S(=O)(=O)C(=CC=CN2CCCC2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate?
The InChIKey is MYLUVAUSWZUPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-19-11-13-21(14-12-19)29(26,27)22(10-7-17-24-15-5-6-16-24)23(25)28-18-20-8-3-2-4-9-20/h2-4,7-14,17H,5-6,15-16,18H2,1H3.
What are the key properties of benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate?
benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate has a molecular weight of 411.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-ylpenta-2,4-dienoate is sourced from PubChem (CID 76653738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).