2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide

C25H21F3N4O3S — CID 56653765

IUPAC2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nn(C3CCOCC3)cc2-c2ccncc2)c1F)c1cc(F)ccc1F
InChIInChI=1S/C25H21F3N4O3S/c26-17-4-5-21(27)23(14-17)36(33,34)31-22-3-1-2-19(24(22)28)25-20(16-6-10-29-11-7-16)15-32(30-25)18-8-12-35-13-9-18/h1-7,10-11,14-15,18,31H,8-9,12-13H2
InChIKeyXWPGBAPQIUAWLE-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.18
Rot. Bonds6

About 2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide

2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 56653765) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide
PubChem CID56653765
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC Name2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nn(C3CCOCC3)cc2-c2ccncc2)c1F)c1cc(F)ccc1F
InChIInChI=1S/C25H21F3N4O3S/c26-17-4-5-21(27)23(14-17)36(33,34)31-22-3-1-2-19(24(22)28)25-20(16-6-10-29-11-7-16)15-32(30-25)18-8-12-35-13-9-18/h1-7,10-11,14-15,18,31H,8-9,12-13H2
InChIKeyXWPGBAPQIUAWLE-UHFFFAOYSA-N
XLogP5.18
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide (CID 56653765) is 2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nn(C3CCOCC3)cc2-c2ccncc2)c1F)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is XWPGBAPQIUAWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c26-17-4-5-21(27)23(14-17)36(33,34)31-22-3-1-2-19(24(22)28)25-20(16-6-10-29-11-7-16)15-32(30-25)18-8-12-35-13-9-18/h1-7,10-11,14-15,18,31H,8-9,12-13H2.
What are the key properties of 2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide?
2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 514.53 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56653765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).