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

C21H23NO4S — CID 51359187

IUPACethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2C)C1
InChIInChI=1S/C21H23NO4S/c1-3-26-21(23)18-13-14-19(17-10-5-4-6-11-17)22(15-18)27(24,25)20-12-8-7-9-16(20)2/h4-13,19H,3,14-15H2,1-2H3
InChIKeyNCQPZIRBDAIPQU-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.62
Rot. Bonds5

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

ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 51359187) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID51359187
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2C)C1
InChIInChI=1S/C21H23NO4S/c1-3-26-21(23)18-13-14-19(17-10-5-4-6-11-17)22(15-18)27(24,25)20-12-8-7-9-16(20)2/h4-13,19H,3,14-15H2,1-2H3
InChIKeyNCQPZIRBDAIPQU-UHFFFAOYSA-N
XLogP3.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 51359187) is ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2C)C1.
What is the InChIKey of ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is NCQPZIRBDAIPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-26-21(23)18-13-14-19(17-10-5-4-6-11-17)22(15-18)27(24,25)20-12-8-7-9-16(20)2/h4-13,19H,3,14-15H2,1-2H3.
What are the key properties of ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 51359187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).