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

C27H26N2O6S — CID 6610158

IUPACethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-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]1c1ccccc1
InChIInChI=1S/C27H26N2O6S/c1-3-35-27(30)24-17-18-25(20-11-13-22(14-12-20)29(31)32)28(26(24)21-7-5-4-6-8-21)36(33,34)23-15-9-19(2)10-16-23/h4-17,25-26H,3,18H2,1-2H3/t25-,26-/m0/s1
InChIKeyAPPJQGUIWLZPCE-UIOOFZCWSA-N
MW506.58 g/mol
LogP5.27
Rot. Bonds7

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

ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 6610158) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID6610158
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Nameethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-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]1c1ccccc1
InChIInChI=1S/C27H26N2O6S/c1-3-35-27(30)24-17-18-25(20-11-13-22(14-12-20)29(31)32)28(26(24)21-7-5-4-6-8-21)36(33,34)23-15-9-19(2)10-16-23/h4-17,25-26H,3,18H2,1-2H3/t25-,26-/m0/s1
InChIKeyAPPJQGUIWLZPCE-UIOOFZCWSA-N
XLogP5.27
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.27
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,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 6610158) is ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-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]1c1ccccc1.
What is the InChIKey of ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is APPJQGUIWLZPCE-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-3-35-27(30)24-17-18-25(20-11-13-22(14-12-20)29(31)32)28(26(24)21-7-5-4-6-8-21)36(33,34)23-15-9-19(2)10-16-23/h4-17,25-26H,3,18H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 6610158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).