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

C27H23F2NO4S — CID 101269463

IUPACethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC=C(c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C27H23F2NO4S/c1-3-34-27(31)24-16-17-25(19-6-10-21(28)11-7-19)30(26(24)20-8-12-22(29)13-9-20)35(32,33)23-14-4-18(2)5-15-23/h4-17,26H,3H2,1-2H3
InChIKeyBBPQFKOKNGWMRY-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.55
Rot. Bonds6

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

ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate (PubChem CID 101269463) has the molecular formula C27H23F2NO4S and a molecular weight of 495.55 g/mol. Its IUPAC name is ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate
PubChem CID101269463
Molecular FormulaC27H23F2NO4S
Molecular Weight495.55 g/mol
Exact Mass495.13
IUPAC Nameethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC=C(c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C27H23F2NO4S/c1-3-34-27(31)24-16-17-25(19-6-10-21(28)11-7-19)30(26(24)20-8-12-22(29)13-9-20)35(32,33)23-14-4-18(2)5-15-23/h4-17,26H,3H2,1-2H3
InChIKeyBBPQFKOKNGWMRY-UHFFFAOYSA-N
XLogP5.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610021
ethyl 2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 53382877
ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 156831124
ethyl (2E)-2-[4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
CID 11222989
(5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 58361077
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
CID 156831223
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479
ethyl 1-(2-bromophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359159
ethyl 5-(4-methylphenyl)sulfonyl-4-(4-sulfamoylphenyl)-2,4-dihydropyrazolo[4,3-c]quinoline-3-carboxylate
CID 90743452
ethyl (4S)-6-[(4-fluorophenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666749

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate (CID 101269463) is ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate is CCOC(=O)C1=CC=C(c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate?
The InChIKey is BBPQFKOKNGWMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO4S/c1-3-34-27(31)24-16-17-25(19-6-10-21(28)11-7-19)30(26(24)20-8-12-22(29)13-9-20)35(32,33)23-14-4-18(2)5-15-23/h4-17,26H,3H2,1-2H3.
What are the key properties of ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate?
ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate has a molecular weight of 495.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate is sourced from PubChem (CID 101269463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).