ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate

C25H25NO4S — CID 6610099

IUPACethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2cccc3ccccc23)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H25NO4S/c1-3-30-25(27)20-13-16-24(23-10-6-8-19-7-4-5-9-22(19)23)26(17-20)31(28,29)21-14-11-18(2)12-15-21/h4-15,24H,3,16-17H2,1-2H3
InChIKeyCXUUISGTVWEPDI-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.77
Rot. Bonds5

About ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 6610099) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID6610099
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCC(c2cccc3ccccc23)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H25NO4S/c1-3-30-25(27)20-13-16-24(23-10-6-8-19-7-4-5-9-22(19)23)26(17-20)31(28,29)21-14-11-18(2)12-15-21/h4-15,24H,3,16-17H2,1-2H3
InChIKeyCXUUISGTVWEPDI-UHFFFAOYSA-N
XLogP4.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 6610099) is ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCC(c2cccc3ccccc23)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is CXUUISGTVWEPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-3-30-25(27)20-13-16-24(23-10-6-8-19-7-4-5-9-22(19)23)26(17-20)31(28,29)21-14-11-18(2)12-15-21/h4-15,24H,3,16-17H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 6610099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).