3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole

C16H14N2O3S — CID 99841990

IUPAC3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole
SMILESC[C@@H](c1noc(-c2ccccc2)n1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14N2O3S/c1-12(22(19,20)14-10-6-3-7-11-14)15-17-16(21-18-15)13-8-4-2-5-9-13/h2-12H,1H3/t12-/m0/s1
InChIKeyPNMGOXOBNUDKHE-LBPRGKRZSA-N
MW314.37 g/mol
LogP3.27
Rot. Bonds4

About 3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole

3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 99841990) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID99841990
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole
SMILESC[C@@H](c1noc(-c2ccccc2)n1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14N2O3S/c1-12(22(19,20)14-10-6-3-7-11-14)15-17-16(21-18-15)13-8-4-2-5-9-13/h2-12H,1H3/t12-/m0/s1
InChIKeyPNMGOXOBNUDKHE-LBPRGKRZSA-N
XLogP3.27
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethanol
CID 75481811
(5-phenyl-1,2,4-oxadiazol-3-yl)methanediol
CID 12569999
N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632658
1-(5-phenyl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 14024498
2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136955102
2-amino-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide;hydrochloride
CID 119340920
3-amino-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide
CID 119340919
5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811747
3-methyl-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 91136063
3-amino-2-methyl-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]butanamide;hydrochloride
CID 120502036
2-amino-2-[5-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633369
2-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751281

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole (CID 99841990) is 3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole is C[C@@H](c1noc(-c2ccccc2)n1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is PNMGOXOBNUDKHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-12(22(19,20)14-10-6-3-7-11-14)15-17-16(21-18-15)13-8-4-2-5-9-13/h2-12H,1H3/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole?
3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 314.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 99841990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).