5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole

C17H17NO3S — CID 24970957

IUPAC5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(CCc3ccccc3)nc2c1
InChIInChI=1S/C17H17NO3S/c1-2-22(19,20)14-9-10-16-15(12-14)18-17(21-16)11-8-13-6-4-3-5-7-13/h3-7,9-10,12H,2,8,11H2,1H3
InChIKeyDPODYWAEUJCWQB-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.41
Rot. Bonds5

About 5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole

5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole (PubChem CID 24970957) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole
PubChem CID24970957
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(CCc3ccccc3)nc2c1
InChIInChI=1S/C17H17NO3S/c1-2-22(19,20)14-9-10-16-15(12-14)18-17(21-16)11-8-13-6-4-3-5-7-13/h3-7,9-10,12H,2,8,11H2,1H3
InChIKeyDPODYWAEUJCWQB-UHFFFAOYSA-N
XLogP3.41
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole (CID 24970957) is 5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(CCc3ccccc3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole?
The InChIKey is DPODYWAEUJCWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-2-22(19,20)14-9-10-16-15(12-14)18-17(21-16)11-8-13-6-4-3-5-7-13/h3-7,9-10,12H,2,8,11H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole?
5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole has a molecular weight of 315.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(2-phenylethyl)-1,3-benzoxazole is sourced from PubChem (CID 24970957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).