methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate

C14H15N3O5S2 — CID 126853881

IUPACmethyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3cnsn3)C2)cc1
InChIInChI=1S/C14H15N3O5S2/c1-21-14(18)10-2-4-12(5-3-10)24(19,20)17-7-6-11(9-17)22-13-8-15-23-16-13/h2-5,8,11H,6-7,9H2,1H3
InChIKeyCKJDWYBKTRJJJB-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.17
Rot. Bonds5

About methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate

methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 126853881) has the molecular formula C14H15N3O5S2 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID126853881
Molecular FormulaC14H15N3O5S2
Molecular Weight369.42 g/mol
Exact Mass369.05
IUPAC Namemethyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3cnsn3)C2)cc1
InChIInChI=1S/C14H15N3O5S2/c1-21-14(18)10-2-4-12(5-3-10)24(19,20)17-7-6-11(9-17)22-13-8-15-23-16-13/h2-5,8,11H,6-7,9H2,1H3
InChIKeyCKJDWYBKTRJJJB-UHFFFAOYSA-N
XLogP1.17
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate
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1-[4-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylphenyl]ethanone
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methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate
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3-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]oxy-1,2,5-thiadiazole
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CID 119989263
methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
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methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
1-[4-(3-quinoxalin-2-yloxypyrrolidin-1-yl)sulfonylphenyl]ethanone
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methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate
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methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate (CID 126853881) is methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3cnsn3)C2)cc1.
What is the InChIKey of methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is CKJDWYBKTRJJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S2/c1-21-14(18)10-2-4-12(5-3-10)24(19,20)17-7-6-11(9-17)22-13-8-15-23-16-13/h2-5,8,11H,6-7,9H2,1H3.
What are the key properties of methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate?
methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 369.42 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1,2,5-thiadiazol-3-yloxy)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 126853881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).