benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate

C27H24N2O4S — CID 12981697

IUPACbenzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate
SMILESO=C(OCc1ccccc1)C(Cc1ccccc1)(Cc1ccccc1)S(=O)(=O)c1ncccn1
InChIInChI=1S/C27H24N2O4S/c30-25(33-21-24-15-8-3-9-16-24)27(19-22-11-4-1-5-12-22,20-23-13-6-2-7-14-23)34(31,32)26-28-17-10-18-29-26/h1-18H,19-21H2
InChIKeyUWWDAMVUVCVEIG-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.22
Rot. Bonds9

About benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate

benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate (PubChem CID 12981697) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate.

Molecular Properties

Compound Namebenzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate
PubChem CID12981697
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Namebenzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate
SMILESO=C(OCc1ccccc1)C(Cc1ccccc1)(Cc1ccccc1)S(=O)(=O)c1ncccn1
InChIInChI=1S/C27H24N2O4S/c30-25(33-21-24-15-8-3-9-16-24)27(19-22-11-4-1-5-12-22,20-23-13-6-2-7-14-23)34(31,32)26-28-17-10-18-29-26/h1-18H,19-21H2
InChIKeyUWWDAMVUVCVEIG-UHFFFAOYSA-N
XLogP4.22
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2R)-2-amino-2-pyridin-2-ylpropanoate
CID 91437658
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 3-hydroxy-2,3-dimethyl-2-silylbutanoate
CID 174747331
benzyl 2-(ethylamino)-2,2-dipyridin-2-ylacetate
CID 54036342
dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate
CID 102160237
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
(2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 151949321
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
benzyl 2-aminoacetate
CID 122130027
benzyl benzoate
CID 2345

Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate?
The IUPAC name of benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate (CID 12981697) is benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate.
What is the SMILES notation for benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate?
The canonical SMILES for benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate is O=C(OCc1ccccc1)C(Cc1ccccc1)(Cc1ccccc1)S(=O)(=O)c1ncccn1.
What is the InChIKey of benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate?
The InChIKey is UWWDAMVUVCVEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c30-25(33-21-24-15-8-3-9-16-24)27(19-22-11-4-1-5-12-22,20-23-13-6-2-7-14-23)34(31,32)26-28-17-10-18-29-26/h1-18H,19-21H2.
What are the key properties of benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate?
benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate has a molecular weight of 472.57 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate is sourced from PubChem (CID 12981697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).