1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone

C14H16N4O3S — CID 121178845

IUPAC1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(n3nccn3)C2)c1
InChIInChI=1S/C14H16N4O3S/c1-11(19)12-3-2-4-14(9-12)22(20,21)17-8-5-13(10-17)18-15-6-7-16-18/h2-4,6-7,9,13H,5,8,10H2,1H3
InChIKeyCAJYTOLBQUEJLS-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.12
Rot. Bonds4

About 1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone

1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 121178845) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
PubChem CID121178845
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(n3nccn3)C2)c1
InChIInChI=1S/C14H16N4O3S/c1-11(19)12-3-2-4-14(9-12)22(20,21)17-8-5-13(10-17)18-15-6-7-16-18/h2-4,6-7,9,13H,5,8,10H2,1H3
InChIKeyCAJYTOLBQUEJLS-UHFFFAOYSA-N
XLogP1.12
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
CID 121178868
1-[3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 71781202
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121178887
2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121178856
1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608667
1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 103535085
1-[3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620570

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone (CID 121178845) is 1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCC(n3nccn3)C2)c1.
What is the InChIKey of 1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is CAJYTOLBQUEJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-11(19)12-3-2-4-14(9-12)22(20,21)17-8-5-13(10-17)18-15-6-7-16-18/h2-4,6-7,9,13H,5,8,10H2,1H3.
What are the key properties of 1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 320.37 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 121178845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).