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

C27H25NO4S — CID 11431072

IUPACethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC=C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C27H25NO4S/c1-3-32-27(29)24-18-19-25(21-10-6-4-7-11-21)28(26(24)22-12-8-5-9-13-22)33(30,31)23-16-14-20(2)15-17-23/h4-19,26H,3H2,1-2H3
InChIKeyMTCJDPWFTRXQSY-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.27
Rot. Bonds6

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

ethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate (PubChem CID 11431072) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate
PubChem CID11431072
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC=C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C27H25NO4S/c1-3-32-27(29)24-18-19-25(21-10-6-4-7-11-21)28(26(24)22-12-8-5-9-13-22)33(30,31)23-16-14-20(2)15-17-23/h4-19,26H,3H2,1-2H3
InChIKeyMTCJDPWFTRXQSY-UHFFFAOYSA-N
XLogP5.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359108
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-(4-methylphenyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid (O8)
CID 73299346
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-[4-(propan-2-yl)phenyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid (B6)
CID 73758228
6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 73299585
ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate
CID 6610059
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
(2S,6S)-2,6-bis(p-tolyl)-1-tosyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655919
(2S,6R)-6-(2-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656415
methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745724
(2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102605

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate (CID 11431072) is ethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate is CCOC(=O)C1=CC=C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate?
The InChIKey is MTCJDPWFTRXQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-3-32-27(29)24-18-19-25(21-10-6-4-7-11-21)28(26(24)22-12-8-5-9-13-22)33(30,31)23-16-14-20(2)15-17-23/h4-19,26H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-2,6-diphenyl-2H-pyridine-3-carboxylate is sourced from PubChem (CID 11431072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).