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

C20H20N2O6S — CID 6610168

IUPACethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H20N2O6S/c1-2-28-20(23)16-8-13-19(15-6-4-3-5-7-15)21(14-16)29(26,27)18-11-9-17(10-12-18)22(24)25/h3-12,19H,2,13-14H2,1H3
InChIKeyWTEQAFWBFRKLQZ-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.22
Rot. Bonds6

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

ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 6610168) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID6610168
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Nameethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H20N2O6S/c1-2-28-20(23)16-8-13-19(15-6-4-3-5-7-15)21(14-16)29(26,27)18-11-9-17(10-12-18)22(24)25/h3-12,19H,2,13-14H2,1H3
InChIKeyWTEQAFWBFRKLQZ-UHFFFAOYSA-N
XLogP3.22
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.22
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 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 6610168) is ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is WTEQAFWBFRKLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-2-28-20(23)16-8-13-19(15-6-4-3-5-7-15)21(14-16)29(26,27)18-11-9-17(10-12-18)22(24)25/h3-12,19H,2,13-14H2,1H3.
What are the key properties of ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 6610168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).