ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate

C29H27NO6S — CID 23253213

IUPACethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate
SMILESCCOC(=O)c1c(OCC)oc(=NS(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H27NO6S/c1-4-34-28(31)26-24(21-12-8-6-9-13-21)25(22-14-10-7-11-15-22)27(36-29(26)35-5-2)30-37(32,33)23-18-16-20(3)17-19-23/h6-19H,4-5H2,1-3H3
InChIKeyXBNBDAVQWNVNLL-UHFFFAOYSA-N
MW517.60 g/mol
LogP5.79
Rot. Bonds8

About ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate

ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate (PubChem CID 23253213) has the molecular formula C29H27NO6S and a molecular weight of 517.60 g/mol. Its IUPAC name is ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate
PubChem CID23253213
Molecular FormulaC29H27NO6S
Molecular Weight517.60 g/mol
Exact Mass517.16
IUPAC Nameethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate
SMILESCCOC(=O)c1c(OCC)oc(=NS(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H27NO6S/c1-4-34-28(31)26-24(21-12-8-6-9-13-21)25(22-14-10-7-11-15-22)27(36-29(26)35-5-2)30-37(32,33)23-18-16-20(3)17-19-23/h6-19H,4-5H2,1-3H3
InChIKeyXBNBDAVQWNVNLL-UHFFFAOYSA-N
XLogP5.79
TPSA95.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate?
The IUPAC name of ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate (CID 23253213) is ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate.
What is the SMILES notation for ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate?
The canonical SMILES for ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate is CCOC(=O)c1c(OCC)oc(=NS(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate?
The InChIKey is XBNBDAVQWNVNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6S/c1-4-34-28(31)26-24(21-12-8-6-9-13-21)25(22-14-10-7-11-15-22)27(36-29(26)35-5-2)30-37(32,33)23-18-16-20(3)17-19-23/h6-19H,4-5H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate?
ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate has a molecular weight of 517.60 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-6-(4-methylphenyl)sulfonylimino-4,5-diphenylpyran-3-carboxylate is sourced from PubChem (CID 23253213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).