3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide

C15H18FN3O3S — CID 90622429

IUPAC3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc(F)c1
InChIInChI=1S/C15H18FN3O3S/c16-13-2-1-3-15(8-13)23(20,21)18-14-9-17-19(11-14)10-12-4-6-22-7-5-12/h1-3,8-9,11-12,18H,4-7,10H2
InChIKeyPNZICDBVFBICPG-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.25
Rot. Bonds5

About 3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide

3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 90622429) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID90622429
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Name3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc(F)c1
InChIInChI=1S/C15H18FN3O3S/c16-13-2-1-3-15(8-13)23(20,21)18-14-9-17-19(11-14)10-12-4-6-22-7-5-12/h1-3,8-9,11-12,18H,4-7,10H2
InChIKeyPNZICDBVFBICPG-UHFFFAOYSA-N
XLogP2.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide (CID 90622429) is 3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide is O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is PNZICDBVFBICPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c16-13-2-1-3-15(8-13)23(20,21)18-14-9-17-19(11-14)10-12-4-6-22-7-5-12/h1-3,8-9,11-12,18H,4-7,10H2.
What are the key properties of 3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 339.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 90622429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).