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

C20H18BrN3O5S — CID 2553654

IUPAC[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nnc(-c2ccccc2Br)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H18BrN3O5S/c21-17-6-2-1-5-16(17)19-23-22-18(29-19)13-28-20(25)14-7-9-15(10-8-14)30(26,27)24-11-3-4-12-24/h1-2,5-10H,3-4,11-13H2
InChIKeyOZUCGIUTYYAAON-UHFFFAOYSA-N
MW492.35 g/mol
LogP3.64
Rot. Bonds6

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

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553654) has the molecular formula C20H18BrN3O5S and a molecular weight of 492.35 g/mol. Its IUPAC name is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553654
Molecular FormulaC20H18BrN3O5S
Molecular Weight492.35 g/mol
Exact Mass491.02
IUPAC Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nnc(-c2ccccc2Br)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H18BrN3O5S/c21-17-6-2-1-5-16(17)19-23-22-18(29-19)13-28-20(25)14-7-9-15(10-8-14)30(26,27)24-11-3-4-12-24/h1-2,5-10H,3-4,11-13H2
InChIKeyOZUCGIUTYYAAON-UHFFFAOYSA-N
XLogP3.64
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
CID 2516937
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2651732
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate
CID 2514905
(5-phenyl-1,3-oxazol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 4559248
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2638210
(1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 3327502
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16588856
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55322159
furan-2-ylmethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2683146
naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 4044191

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553654) is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1nnc(-c2ccccc2Br)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is OZUCGIUTYYAAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O5S/c21-17-6-2-1-5-16(17)19-23-22-18(29-19)13-28-20(25)14-7-9-15(10-8-14)30(26,27)24-11-3-4-12-24/h1-2,5-10H,3-4,11-13H2.
What are the key properties of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 492.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).