ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate

C24H27NO4S — CID 51359088

IUPACethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESC=CC[C@H]1C(C(=O)OCC)=CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27NO4S/c1-4-9-23-21(24(26)29-5-2)16-17-22(19-10-7-6-8-11-19)25(23)30(27,28)20-14-12-18(3)13-15-20/h4,6-8,10-16,22-23H,1,5,9,17H2,2-3H3/t22-,23-/m0/s1
InChIKeyRXWZLJITUXQHEC-GOTSBHOMSA-N
MW425.55 g/mol
LogP4.56
Rot. Bonds7

About ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 51359088) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID51359088
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Nameethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESC=CC[C@H]1C(C(=O)OCC)=CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27NO4S/c1-4-9-23-21(24(26)29-5-2)16-17-22(19-10-7-6-8-11-19)25(23)30(27,28)20-14-12-18(3)13-15-20/h4,6-8,10-16,22-23H,1,5,9,17H2,2-3H3/t22-,23-/m0/s1
InChIKeyRXWZLJITUXQHEC-GOTSBHOMSA-N
XLogP4.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 51359088) is ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate is C=CC[C@H]1C(C(=O)OCC)=CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is RXWZLJITUXQHEC-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-4-9-23-21(24(26)29-5-2)16-17-22(19-10-7-6-8-11-19)25(23)30(27,28)20-14-12-18(3)13-15-20/h4,6-8,10-16,22-23H,1,5,9,17H2,2-3H3/t22-,23-/m0/s1.
What are the key properties of ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 51359088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).