4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride

C15H18FN3O2S — CID 155926201

IUPAC4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(CN2CCC[C@@H](c3ccn[nH]3)C2)cc1
InChIInChI=1S/C15H18FN3O2S/c16-22(20,21)14-5-3-12(4-6-14)10-19-9-1-2-13(11-19)15-7-8-17-18-15/h3-8,13H,1-2,9-11H2,(H,17,18)/t13-/m1/s1
InChIKeyKQNNMODMVJCDFK-CYBMUJFWSA-N
MW323.39 g/mol
LogP2.45
Rot. Bonds4

About 4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride

4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride (PubChem CID 155926201) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride
PubChem CID155926201
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1ccc(CN2CCC[C@@H](c3ccn[nH]3)C2)cc1
InChIInChI=1S/C15H18FN3O2S/c16-22(20,21)14-5-3-12(4-6-14)10-19-9-1-2-13(11-19)15-7-8-17-18-15/h3-8,13H,1-2,9-11H2,(H,17,18)/t13-/m1/s1
InChIKeyKQNNMODMVJCDFK-CYBMUJFWSA-N
XLogP2.45
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride (CID 155926201) is 4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride is O=S(=O)(F)c1ccc(CN2CCC[C@@H](c3ccn[nH]3)C2)cc1.
What is the InChIKey of 4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride?
The InChIKey is KQNNMODMVJCDFK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c16-22(20,21)14-5-3-12(4-6-14)10-19-9-1-2-13(11-19)15-7-8-17-18-15/h3-8,13H,1-2,9-11H2,(H,17,18)/t13-/m1/s1.
What are the key properties of 4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride?
4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride has a molecular weight of 323.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzenesulfonyl fluoride is sourced from PubChem (CID 155926201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).