ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C20H21NO4S — CID 51359185

IUPACethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H21NO4S/c1-2-25-20(22)17-13-14-19(16-9-5-3-6-10-16)21(15-17)26(23,24)18-11-7-4-8-12-18/h3-13,19H,2,14-15H2,1H3
InChIKeyNNWMSEOFPKIYMB-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.31
Rot. Bonds5

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

ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 51359185) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID51359185
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H21NO4S/c1-2-25-20(22)17-13-14-19(16-9-5-3-6-10-16)21(15-17)26(23,24)18-11-7-4-8-12-18/h3-13,19H,2,14-15H2,1H3
InChIKeyNNWMSEOFPKIYMB-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 51359185) is ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is NNWMSEOFPKIYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-2-25-20(22)17-13-14-19(16-9-5-3-6-10-16)21(15-17)26(23,24)18-11-7-4-8-12-18/h3-13,19H,2,14-15H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 51359185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).