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

C21H22FNO4S — CID 6610101

IUPACethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H22FNO4S/c1-3-27-21(24)17-8-13-20(16-6-9-18(22)10-7-16)23(14-17)28(25,26)19-11-4-15(2)5-12-19/h4-12,20H,3,13-14H2,1-2H3
InChIKeyMLGWDAMBIDCVGX-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.76
Rot. Bonds5

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

ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 6610101) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID6610101
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Nameethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H22FNO4S/c1-3-27-21(24)17-8-13-20(16-6-9-18(22)10-7-16)23(14-17)28(25,26)19-11-4-15(2)5-12-19/h4-12,20H,3,13-14H2,1-2H3
InChIKeyMLGWDAMBIDCVGX-UHFFFAOYSA-N
XLogP3.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 6610101) is ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCC(c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is MLGWDAMBIDCVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-3-27-21(24)17-8-13-20(16-6-9-18(22)10-7-16)23(14-17)28(25,26)19-11-4-15(2)5-12-19/h4-12,20H,3,13-14H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 6610101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).