5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C14H17N3O4S — CID 74506959

IUPAC5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)Cc2noc(C3CC(O)CN3)n2)cc1
InChIInChI=1S/C14H17N3O4S/c1-9-2-4-11(5-3-9)22(19,20)8-13-16-14(21-17-13)12-6-10(18)7-15-12/h2-5,10,12,15,18H,6-8H2,1H3
InChIKeyUMGQOXONQSZZJY-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.75
Rot. Bonds4

About 5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 74506959) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID74506959
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)Cc2noc(C3CC(O)CN3)n2)cc1
InChIInChI=1S/C14H17N3O4S/c1-9-2-4-11(5-3-9)22(19,20)8-13-16-14(21-17-13)12-6-10(18)7-15-12/h2-5,10,12,15,18H,6-8H2,1H3
InChIKeyUMGQOXONQSZZJY-UHFFFAOYSA-N
XLogP0.75
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5R)-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912131
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 75614428
5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 86276587
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114351002
(3R,5S)-5-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911494
(3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744006
(5S)-5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911379
(3R,5R)-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912140
(3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911217
(5S)-5-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911204
(3S,5R)-5-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104971482
(3S,5R)-5-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812750

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of 5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 74506959) is 5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for 5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for 5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is Cc1ccc(S(=O)(=O)Cc2noc(C3CC(O)CN3)n2)cc1.
What is the InChIKey of 5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is UMGQOXONQSZZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-9-2-4-11(5-3-9)22(19,20)8-13-16-14(21-17-13)12-6-10(18)7-15-12/h2-5,10,12,15,18H,6-8H2,1H3.
What are the key properties of 5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 323.37 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 74506959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).