2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole

C19H19ClN2O3S — CID 2743776

IUPAC2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(CS(=O)(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C19H19ClN2O3S/c1-19(2,3)14-6-4-13(5-7-14)18-22-21-17(25-18)12-26(23,24)16-10-8-15(20)9-11-16/h4-11H,12H2,1-3H3
InChIKeyBCOVFULCZGNQOL-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.66
Rot. Bonds4

About 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole (PubChem CID 2743776) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
PubChem CID2743776
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(CS(=O)(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C19H19ClN2O3S/c1-19(2,3)14-6-4-13(5-7-14)18-22-21-17(25-18)12-26(23,24)16-10-8-15(20)9-11-16/h4-11H,12H2,1-3H3
InChIKeyBCOVFULCZGNQOL-UHFFFAOYSA-N
XLogP4.66
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)sulfonylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 42632514
2-(2-chlorophenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
CID 42632515
2-(benzenesulfonylmethyl)-5-phenyl-1,3,4-oxadiazole
CID 42632398
4-tert-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 35345713
2-(4-tert-butylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39364415
3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2743806
1-(4-chlorophenyl)-N-[2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]methanesulfonamide
CID 110321497
4-tert-butyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110320486
N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110321691
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 110319836
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 14567182

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole (CID 2743776) is 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(CS(=O)(=O)c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole?
The InChIKey is BCOVFULCZGNQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-19(2,3)14-6-4-13(5-7-14)18-22-21-17(25-18)12-26(23,24)16-10-8-15(20)9-11-16/h4-11H,12H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole has a molecular weight of 390.89 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2743776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).