methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate

C14H16N4O4S — CID 121178868

IUPACmethyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(n3nccn3)C2)cc1
InChIInChI=1S/C14H16N4O4S/c1-22-14(19)11-2-4-13(5-3-11)23(20,21)17-9-6-12(10-17)18-15-7-8-16-18/h2-5,7-8,12H,6,9-10H2,1H3
InChIKeyFRNKYRSYPQNVTB-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.70
Rot. Bonds4

About methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate

methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 121178868) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID121178868
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Namemethyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(n3nccn3)C2)cc1
InChIInChI=1S/C14H16N4O4S/c1-22-14(19)11-2-4-13(5-3-11)23(20,21)17-9-6-12(10-17)18-15-7-8-16-18/h2-5,7-8,12H,6,9-10H2,1H3
InChIKeyFRNKYRSYPQNVTB-UHFFFAOYSA-N
XLogP0.70
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
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methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate
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1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 121178845
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121178887
1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-(triazol-2-yl)piperidine
CID 121165211
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate
CID 129417585
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate (CID 121178868) is methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(n3nccn3)C2)cc1.
What is the InChIKey of methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is FRNKYRSYPQNVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-22-14(19)11-2-4-13(5-3-11)23(20,21)17-9-6-12(10-17)18-15-7-8-16-18/h2-5,7-8,12H,6,9-10H2,1H3.
What are the key properties of methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate?
methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 336.37 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 121178868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).