3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole

C14H15ClN2O3S — CID 131961736

IUPAC3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)C1(c2nc(Cc3ccccc3Cl)no2)CCC1
InChIInChI=1S/C14H15ClN2O3S/c1-21(18,19)14(7-4-8-14)13-16-12(17-20-13)9-10-5-2-3-6-11(10)15/h2-3,5-6H,4,7-9H2,1H3
InChIKeyIBQQRNAKVFMFCQ-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.74
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole

3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole (PubChem CID 131961736) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole
PubChem CID131961736
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)C1(c2nc(Cc3ccccc3Cl)no2)CCC1
InChIInChI=1S/C14H15ClN2O3S/c1-21(18,19)14(7-4-8-14)13-16-12(17-20-13)9-10-5-2-3-6-11(10)15/h2-3,5-6H,4,7-9H2,1H3
InChIKeyIBQQRNAKVFMFCQ-UHFFFAOYSA-N
XLogP2.74
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole (CID 131961736) is 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole is CS(=O)(=O)C1(c2nc(Cc3ccccc3Cl)no2)CCC1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole?
The InChIKey is IBQQRNAKVFMFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-21(18,19)14(7-4-8-14)13-16-12(17-20-13)9-10-5-2-3-6-11(10)15/h2-3,5-6H,4,7-9H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole?
3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole has a molecular weight of 326.81 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-(1-methylsulfonylcyclobutyl)-1,2,4-oxadiazole is sourced from PubChem (CID 131961736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).