4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride

C17H20FN5O3S — CID 167973260

IUPAC4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride
SMILESO=C1C(n2cc(-c3ccc(S(=O)(=O)F)cc3)nn2)CCN1C1CCNCC1
InChIInChI=1S/C17H20FN5O3S/c18-27(25,26)14-3-1-12(2-4-14)15-11-23(21-20-15)16-7-10-22(17(16)24)13-5-8-19-9-6-13/h1-4,11,13,16,19H,5-10H2
InChIKeyZSRZHZRBXFNWHJ-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.13
Rot. Bonds4

About 4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride

4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride (PubChem CID 167973260) has the molecular formula C17H20FN5O3S and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride
PubChem CID167973260
Molecular FormulaC17H20FN5O3S
Molecular Weight393.44 g/mol
Exact Mass393.13
IUPAC Name4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride
SMILESO=C1C(n2cc(-c3ccc(S(=O)(=O)F)cc3)nn2)CCN1C1CCNCC1
InChIInChI=1S/C17H20FN5O3S/c18-27(25,26)14-3-1-12(2-4-14)15-11-23(21-20-15)16-7-10-22(17(16)24)13-5-8-19-9-6-13/h1-4,11,13,16,19H,5-10H2
InChIKeyZSRZHZRBXFNWHJ-UHFFFAOYSA-N
XLogP1.13
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride?
The IUPAC name of 4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride (CID 167973260) is 4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride is O=C1C(n2cc(-c3ccc(S(=O)(=O)F)cc3)nn2)CCN1C1CCNCC1.
What is the InChIKey of 4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride?
The InChIKey is ZSRZHZRBXFNWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3S/c18-27(25,26)14-3-1-12(2-4-14)15-11-23(21-20-15)16-7-10-22(17(16)24)13-5-8-19-9-6-13/h1-4,11,13,16,19H,5-10H2.
What are the key properties of 4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride?
4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride has a molecular weight of 393.44 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-oxo-1-piperidin-4-ylpyrrolidin-3-yl)triazol-4-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 167973260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).