ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate

C22H22N2O4S2 — CID 2767412

IUPACethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H22N2O4S2/c1-3-28-22(25)16(2)29-20-14-18(15-30(26,27)19-12-8-5-9-13-19)23-21(24-20)17-10-6-4-7-11-17/h4-14,16H,3,15H2,1-2H3
InChIKeyHFDGJKSILIBJCL-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.16
Rot. Bonds8

About ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate

ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate (PubChem CID 2767412) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate
PubChem CID2767412
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Nameethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H22N2O4S2/c1-3-28-22(25)16(2)29-20-14-18(15-30(26,27)19-12-8-5-9-13-19)23-21(24-20)17-10-6-4-7-11-17/h4-14,16H,3,15H2,1-2H3
InChIKeyHFDGJKSILIBJCL-UHFFFAOYSA-N
XLogP4.16
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate (CID 2767412) is ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate is CCOC(=O)C(C)Sc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is HFDGJKSILIBJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-3-28-22(25)16(2)29-20-14-18(15-30(26,27)19-12-8-5-9-13-19)23-21(24-20)17-10-6-4-7-11-17/h4-14,16H,3,15H2,1-2H3.
What are the key properties of ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate?
ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 442.56 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzenesulfonylmethyl)-2-phenylpyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 2767412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).