2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole

C14H17ClN2O3S — CID 75385917

IUPAC2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C14H17ClN2O3S/c1-14(2,3)13-17-16-12(20-13)9-21(18,19)8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyPYNHRIUSYBNMGC-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.14
Rot. Bonds4

About 2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole

2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole (PubChem CID 75385917) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole
PubChem CID75385917
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C14H17ClN2O3S/c1-14(2,3)13-17-16-12(20-13)9-21(18,19)8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyPYNHRIUSYBNMGC-UHFFFAOYSA-N
XLogP3.14
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole (CID 75385917) is 2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole is CC(C)(C)c1nnc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole?
The InChIKey is PYNHRIUSYBNMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-14(2,3)13-17-16-12(20-13)9-21(18,19)8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole?
2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole has a molecular weight of 328.82 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 75385917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).