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

C23H27NO4S — CID 53384260

IUPACethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC
InChIInChI=1S/C23H27NO4S/c1-4-21-20(23(25)28-5-2)15-16-22(18-9-7-6-8-10-18)24(21)29(26,27)19-13-11-17(3)12-14-19/h6-15,21-22H,4-5,16H2,1-3H3/t21-,22?/m0/s1
InChIKeyJUDGMPRLUMJQJT-HMTLIYDFSA-N
MW413.54 g/mol
LogP4.40
Rot. Bonds6

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

ethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 53384260) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is ethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID53384260
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Nameethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC
InChIInChI=1S/C23H27NO4S/c1-4-21-20(23(25)28-5-2)15-16-22(18-9-7-6-8-10-18)24(21)29(26,27)19-13-11-17(3)12-14-19/h6-15,21-22H,4-5,16H2,1-3H3/t21-,22?/m0/s1
InChIKeyJUDGMPRLUMJQJT-HMTLIYDFSA-N
XLogP4.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 53384260) is ethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC.
What is the InChIKey of ethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is JUDGMPRLUMJQJT-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-4-21-20(23(25)28-5-2)15-16-22(18-9-7-6-8-10-18)24(21)29(26,27)19-13-11-17(3)12-14-19/h6-15,21-22H,4-5,16H2,1-3H3/t21-,22?/m0/s1.
What are the key properties of ethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 53384260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).