5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole

C20H19BrN2O4S — CID 166332356

IUPAC5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1cc(Cc2noc([C@@H]3C[C@H]3c3ccc(Br)cc3)n2)ccc1S(C)(=O)=O
InChIInChI=1S/C20H19BrN2O4S/c1-26-17-9-12(3-8-18(17)28(2,24)25)10-19-22-20(27-23-19)16-11-15(16)13-4-6-14(21)7-5-13/h3-9,15-16H,10-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyVAQVXSUXTGFQHZ-JKSUJKDBSA-N
MW463.35 g/mol
LogP4.11
Rot. Bonds6

About 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole

5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 166332356) has the molecular formula C20H19BrN2O4S and a molecular weight of 463.35 g/mol. Its IUPAC name is 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole
PubChem CID166332356
Molecular FormulaC20H19BrN2O4S
Molecular Weight463.35 g/mol
Exact Mass462.02
IUPAC Name5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1cc(Cc2noc([C@@H]3C[C@H]3c3ccc(Br)cc3)n2)ccc1S(C)(=O)=O
InChIInChI=1S/C20H19BrN2O4S/c1-26-17-9-12(3-8-18(17)28(2,24)25)10-19-22-20(27-23-19)16-11-15(16)13-4-6-14(21)7-5-13/h3-9,15-16H,10-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyVAQVXSUXTGFQHZ-JKSUJKDBSA-N
XLogP4.11
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole (CID 166332356) is 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole is COc1cc(Cc2noc([C@@H]3C[C@H]3c3ccc(Br)cc3)n2)ccc1S(C)(=O)=O.
What is the InChIKey of 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is VAQVXSUXTGFQHZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H19BrN2O4S/c1-26-17-9-12(3-8-18(17)28(2,24)25)10-19-22-20(27-23-19)16-11-15(16)13-4-6-14(21)7-5-13/h3-9,15-16H,10-11H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole?
5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 463.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxy-4-methylsulfonylphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 166332356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).