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

C22H25NO4S — CID 51359189

IUPACethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2cccc(C)c2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H25NO4S/c1-4-27-22(24)19-10-13-21(18-7-5-6-17(3)14-18)23(15-19)28(25,26)20-11-8-16(2)9-12-20/h5-12,14,21H,4,13,15H2,1-3H3
InChIKeyNVTGJQKCFMPRNI-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.93
Rot. Bonds5

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

ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 51359189) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID51359189
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nameethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2cccc(C)c2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H25NO4S/c1-4-27-22(24)19-10-13-21(18-7-5-6-17(3)14-18)23(15-19)28(25,26)20-11-8-16(2)9-12-20/h5-12,14,21H,4,13,15H2,1-3H3
InChIKeyNVTGJQKCFMPRNI-UHFFFAOYSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 51359189) is ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCC(c2cccc(C)c2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is NVTGJQKCFMPRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-4-27-22(24)19-10-13-21(18-7-5-6-17(3)14-18)23(15-19)28(25,26)20-11-8-16(2)9-12-20/h5-12,14,21H,4,13,15H2,1-3H3.
What are the key properties of ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 51359189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).