3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one

C17H16N2O4S — CID 3746046

IUPAC3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESCc1ccc(S(=O)(=O)CCn2nc(-c3ccccc3)oc2=O)cc1
InChIInChI=1S/C17H16N2O4S/c1-13-7-9-15(10-8-13)24(21,22)12-11-19-17(20)23-16(18-19)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyRMDYPLGTALDLRJ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.29
Rot. Bonds5

About 3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one

3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one (PubChem CID 3746046) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one
PubChem CID3746046
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one
SMILESCc1ccc(S(=O)(=O)CCn2nc(-c3ccccc3)oc2=O)cc1
InChIInChI=1S/C17H16N2O4S/c1-13-7-9-15(10-8-13)24(21,22)12-11-19-17(20)23-16(18-19)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
InChIKeyRMDYPLGTALDLRJ-UHFFFAOYSA-N
XLogP2.29
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 3700631
3-butyl-5-phenyl-1,3,4-oxadiazol-2-one
CID 14816002
5-phenyl-3-(trimethylsilylmethyl)-1,3,4-oxadiazol-2-one
CID 134106929
2-[2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione
CID 27039673
3-[(1-benzyltriazol-4-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazol-2-one
CID 155547405
4-(4-methylphenyl)sulfonyl-2-phenyl-5-propylsulfonyl-1,3-oxazole
CID 167344228
4-(benzenesulfonyl)-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]butanamide
CID 16854630
3-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 46448814
3-[3-(4-methylphenyl)sulfonylpropyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 75442440
1-[2-(benzenesulfonyl)ethyl]-5-nitropyrazole
CID 47477376
(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 145355964
3-(4-methylphenyl)sulfonyl-N-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]propanamide
CID 50844096

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one (CID 3746046) is 3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one is Cc1ccc(S(=O)(=O)CCn2nc(-c3ccccc3)oc2=O)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
The InChIKey is RMDYPLGTALDLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-13-7-9-15(10-8-13)24(21,22)12-11-19-17(20)23-16(18-19)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one?
3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one has a molecular weight of 344.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 3746046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).