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

C22H25NO4S — CID 6610107

IUPACethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C
InChIInChI=1S/C22H25NO4S/c1-4-27-22(24)20-14-15-21(18-8-6-5-7-9-18)23(17(20)3)28(25,26)19-12-10-16(2)11-13-19/h5-14,17,21H,4,15H2,1-3H3/t17-,21-/m0/s1
InChIKeyVCRVILSPQKDDKK-UWJYYQICSA-N
MW399.51 g/mol
LogP4.01
Rot. Bonds5

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

ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 6610107) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID6610107
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nameethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C
InChIInChI=1S/C22H25NO4S/c1-4-27-22(24)20-14-15-21(18-8-6-5-7-9-18)23(17(20)3)28(25,26)19-12-10-16(2)11-13-19/h5-14,17,21H,4,15H2,1-3H3/t17-,21-/m0/s1
InChIKeyVCRVILSPQKDDKK-UWJYYQICSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610073
ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610137
ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610162
ethyl 2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610193
(2S)-2-(4-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102704
(2S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102778
diethyl (2S,6R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5,6-dicarboxylate
CID 42601246
ethyl (2S,6S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359091
Ethyl 2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359103
ethyl (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359203
ethyl (2S,6R)-6-cyano-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610129

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 6610107) is ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C.
What is the InChIKey of ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is VCRVILSPQKDDKK-UWJYYQICSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-4-27-22(24)20-14-15-21(18-8-6-5-7-9-18)23(17(20)3)28(25,26)19-12-10-16(2)11-13-19/h5-14,17,21H,4,15H2,1-3H3/t17-,21-/m0/s1.
What are the key properties of ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-6-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 6610107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).