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

C22H22F3NO4S — CID 51359087

IUPACethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H22F3NO4S/c1-3-30-21(27)16-10-13-20(18-6-4-5-7-19(18)22(23,24)25)26(14-16)31(28,29)17-11-8-15(2)9-12-17/h4-12,20H,3,13-14H2,1-2H3
InChIKeyAHPBRSVDJPKEIY-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.64
Rot. Bonds5

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

ethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 51359087) has the molecular formula C22H22F3NO4S and a molecular weight of 453.48 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID51359087
Molecular FormulaC22H22F3NO4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H22F3NO4S/c1-3-30-21(27)16-10-13-20(18-6-4-5-7-19(18)22(23,24)25)26(14-16)31(28,29)17-11-8-15(2)9-12-17/h4-12,20H,3,13-14H2,1-2H3
InChIKeyAHPBRSVDJPKEIY-UHFFFAOYSA-N
XLogP4.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610137
ethyl 2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610193
ethyl (2S,6S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359091
ethyl (2S,6R)-6-cyano-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610129
Ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359096
Ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359105
Ethyl 2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359106
Ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359111
Ethyl 1-(benzenesulfonyl)-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359115
Ethyl 2-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359121
Ethyl 2-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359146
Ethyl 1-(2-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359179

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (CID 51359087) is ethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCC(c2ccccc2C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is AHPBRSVDJPKEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4S/c1-3-30-21(27)16-10-13-20(18-6-4-5-7-19(18)22(23,24)25)26(14-16)31(28,29)17-11-8-15(2)9-12-17/h4-12,20H,3,13-14H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 4.64, 5 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-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 51359087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).