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

C27H25FN2O6S — CID 134976527

IUPACethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F
InChIInChI=1S/C27H25FN2O6S/c1-3-36-27(31)23-16-17-25(19-10-12-20(13-11-19)30(32)33)29(26(23)22-6-4-5-7-24(22)28)37(34,35)21-14-8-18(2)9-15-21/h4-16,25-26H,3,17H2,1-2H3/t25-,26-/m0/s1
InChIKeyAYKFJWLDFPMPPT-UIOOFZCWSA-N
MW524.57 g/mol
LogP5.41
Rot. Bonds7

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

ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 134976527) has the molecular formula C27H25FN2O6S and a molecular weight of 524.57 g/mol. Its IUPAC name is ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID134976527
Molecular FormulaC27H25FN2O6S
Molecular Weight524.57 g/mol
Exact Mass524.14
IUPAC Nameethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F
InChIInChI=1S/C27H25FN2O6S/c1-3-36-27(31)23-16-17-25(19-10-12-20(13-11-19)30(32)33)29(26(23)22-6-4-5-7-24(22)28)37(34,35)21-14-8-18(2)9-15-21/h4-16,25-26H,3,17H2,1-2H3/t25-,26-/m0/s1
InChIKeyAYKFJWLDFPMPPT-UIOOFZCWSA-N
XLogP5.41
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 134976527) is ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CC[C@@H](c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F.
What is the InChIKey of ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is AYKFJWLDFPMPPT-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H25FN2O6S/c1-3-36-27(31)23-16-17-25(19-10-12-20(13-11-19)30(32)33)29(26(23)22-6-4-5-7-24(22)28)37(34,35)21-14-8-18(2)9-15-21/h4-16,25-26H,3,17H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 134976527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).