(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C20H18ClN3O5S — CID 2458380

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O5S/c21-15-8-10-16(11-9-15)30(26,27)24-12-4-7-17(24)20(25)28-13-18-22-23-19(29-18)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1
InChIKeyKCHHOHAEIQOQNZ-KRWDZBQOSA-N
MW447.90 g/mol
LogP3.29
Rot. Bonds6

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2458380) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2458380
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O5S/c21-15-8-10-16(11-9-15)30(26,27)24-12-4-7-17(24)20(25)28-13-18-22-23-19(29-18)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1
InChIKeyKCHHOHAEIQOQNZ-KRWDZBQOSA-N
XLogP3.29
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2089447
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(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
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(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521597
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4550617
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate
CID 2080308
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CID 2081397
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2642868
[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 4875067
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16282788
[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583690
[5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 2458380) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(OCc1nnc(-c2ccccc2)o1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is KCHHOHAEIQOQNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c21-15-8-10-16(11-9-15)30(26,27)24-12-4-7-17(24)20(25)28-13-18-22-23-19(29-18)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 447.90 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2458380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).