[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C20H17Cl2N3O5S — CID 2426961

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H17Cl2N3O5S/c21-15-6-3-13(4-7-15)19-24-23-18(30-19)12-29-20(26)14-5-8-16(22)17(11-14)31(27,28)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2
InChIKeyQMQZTPKOFKPVBT-UHFFFAOYSA-N
MW482.35 g/mol
LogP4.18
Rot. Bonds6

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2426961) has the molecular formula C20H17Cl2N3O5S and a molecular weight of 482.35 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2426961
Molecular FormulaC20H17Cl2N3O5S
Molecular Weight482.35 g/mol
Exact Mass481.03
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H17Cl2N3O5S/c21-15-6-3-13(4-7-15)19-24-23-18(30-19)12-29-20(26)14-5-8-16(22)17(11-14)31(27,28)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2
InChIKeyQMQZTPKOFKPVBT-UHFFFAOYSA-N
XLogP4.18
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2426961) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is QMQZTPKOFKPVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O5S/c21-15-6-3-13(4-7-15)19-24-23-18(30-19)12-29-20(26)14-5-8-16(22)17(11-14)31(27,28)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 482.35 g/mol, XLogP of 4.18, 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-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2426961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).