ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate

C23H22N2O4S — CID 15050364

IUPACethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(C)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H22N2O4S/c1-3-29-23(26)22-20(15-30(27,28)18-12-8-5-9-13-18)25-16(2)19(14-24)21(22)17-10-6-4-7-11-17/h4-13,21,25H,3,15H2,1-2H3
InChIKeyODTNEXFBAKHBBR-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.46
Rot. Bonds6

About ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate

ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 15050364) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID15050364
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Nameethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(C)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H22N2O4S/c1-3-29-23(26)22-20(15-30(27,28)18-12-8-5-9-13-18)25-16(2)19(14-24)21(22)17-10-6-4-7-11-17/h4-13,21,25H,3,15H2,1-2H3
InChIKeyODTNEXFBAKHBBR-UHFFFAOYSA-N
XLogP3.46
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate (CID 15050364) is ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(C)=C(C#N)C1c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ODTNEXFBAKHBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-3-29-23(26)22-20(15-30(27,28)18-12-8-5-9-13-18)25-16(2)19(14-24)21(22)17-10-6-4-7-11-17/h4-13,21,25H,3,15H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate?
ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonylmethyl)-5-cyano-6-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15050364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).