[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C25H20ClN3O5S — CID 2427091

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H20ClN3O5S/c26-21-9-5-18(6-10-21)24-28-27-23(34-24)16-33-25(30)19-7-11-22(12-8-19)35(31,32)29-14-13-17-3-1-2-4-20(17)15-29/h1-12H,13-16H2
InChIKeyFPLAGSIKHODTFN-UHFFFAOYSA-N
MW509.97 g/mol
LogP4.49
Rot. Bonds6

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 2427091) has the molecular formula C25H20ClN3O5S and a molecular weight of 509.97 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID2427091
Molecular FormulaC25H20ClN3O5S
Molecular Weight509.97 g/mol
Exact Mass509.08
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESO=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H20ClN3O5S/c26-21-9-5-18(6-10-21)24-28-27-23(34-24)16-33-25(30)19-7-11-22(12-8-19)35(31,32)29-14-13-17-3-1-2-4-20(17)15-29/h1-12H,13-16H2
InChIKeyFPLAGSIKHODTFN-UHFFFAOYSA-N
XLogP4.49
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]-[4-(1-piperidinylsulfonyl)phenyl]methanone
CID 2349433
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CID 16528787
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2998670
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2081397
[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 4875067
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 5037218
[5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 16298381
[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 41071075
[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 41962504
[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42972404
[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 55315492
[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 16384700

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 2427091) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is FPLAGSIKHODTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5S/c26-21-9-5-18(6-10-21)24-28-27-23(34-24)16-33-25(30)19-7-11-22(12-8-19)35(31,32)29-14-13-17-3-1-2-4-20(17)15-29/h1-12H,13-16H2.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 509.97 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 2427091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).