benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate

C22H16N2O5S — CID 46201656

IUPACbenzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1coc(-c2cccnc2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C22H16N2O5S/c25-22(29-14-16-8-3-1-4-9-16)19-15-28-20(24-19)18-12-7-13-23-21(18)30(26,27)17-10-5-2-6-11-17/h1-13,15H,14H2
InChIKeyATJBTKHFNMYRLJ-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.93
Rot. Bonds6

About benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate

benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate (PubChem CID 46201656) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate
PubChem CID46201656
Molecular FormulaC22H16N2O5S
Molecular Weight420.45 g/mol
Exact Mass420.08
IUPAC Namebenzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)c1coc(-c2cccnc2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C22H16N2O5S/c25-22(29-14-16-8-3-1-4-9-16)19-15-28-20(24-19)18-12-7-13-23-21(18)30(26,27)17-10-5-2-6-11-17/h1-13,15H,14H2
InChIKeyATJBTKHFNMYRLJ-UHFFFAOYSA-N
XLogP3.93
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate (CID 46201656) is benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)c1coc(-c2cccnc2S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate?
The InChIKey is ATJBTKHFNMYRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S/c25-22(29-14-16-8-3-1-4-9-16)19-15-28-20(24-19)18-12-7-13-23-21(18)30(26,27)17-10-5-2-6-11-17/h1-13,15H,14H2.
What are the key properties of benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate?
benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(benzenesulfonyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).