N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide

C23H16F2N6O3S — CID 86267522

IUPACN-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)c1ccccc1
InChIInChI=1S/C23H16F2N6O3S/c24-17-9-5-4-6-15(17)14-31-21(19-10-11-34-29-19)12-20(28-31)23-26-13-18(25)22(27-23)30-35(32,33)16-7-2-1-3-8-16/h1-13H,14H2,(H,26,27,30)
InChIKeyBPAUOSAWPAUCKM-UHFFFAOYSA-N
MW494.48 g/mol
LogP4.12
Rot. Bonds7

About N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide

N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 86267522) has the molecular formula C23H16F2N6O3S and a molecular weight of 494.48 g/mol. Its IUPAC name is N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide
PubChem CID86267522
Molecular FormulaC23H16F2N6O3S
Molecular Weight494.48 g/mol
Exact Mass494.10
IUPAC NameN-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)c1ccccc1
InChIInChI=1S/C23H16F2N6O3S/c24-17-9-5-4-6-15(17)14-31-21(19-10-11-34-29-19)12-20(28-31)23-26-13-18(25)22(27-23)30-35(32,33)16-7-2-1-3-8-16/h1-13H,14H2,(H,26,27,30)
InChIKeyBPAUOSAWPAUCKM-UHFFFAOYSA-N
XLogP4.12
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide (CID 86267522) is N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide is O=S(=O)(Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)c1ccccc1.
What is the InChIKey of N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is BPAUOSAWPAUCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N6O3S/c24-17-9-5-4-6-15(17)14-31-21(19-10-11-34-29-19)12-20(28-31)23-26-13-18(25)22(27-23)30-35(32,33)16-7-2-1-3-8-16/h1-13H,14H2,(H,26,27,30).
What are the key properties of N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide?
N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 494.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 86267522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).