4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide

C28H28FN3O5S — CID 11398561

IUPAC4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c2)CCOCC1
InChIInChI=1S/C28H28FN3O5S/c1-35-28(11-13-36-14-12-28)21-15-22(29)17-25(16-21)37-19-23-18-27(20-5-3-2-4-6-20)32(31-23)24-7-9-26(10-8-24)38(30,33)34/h2-10,15-18H,11-14,19H2,1H3,(H2,30,33,34)
InChIKeyGUQAIXOPXQIGPX-UHFFFAOYSA-N
MW537.61 g/mol
LogP4.56
Rot. Bonds8

About 4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide

4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide (PubChem CID 11398561) has the molecular formula C28H28FN3O5S and a molecular weight of 537.61 g/mol. Its IUPAC name is 4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide
PubChem CID11398561
Molecular FormulaC28H28FN3O5S
Molecular Weight537.61 g/mol
Exact Mass537.17
IUPAC Name4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c2)CCOCC1
InChIInChI=1S/C28H28FN3O5S/c1-35-28(11-13-36-14-12-28)21-15-22(29)17-25(16-21)37-19-23-18-27(20-5-3-2-4-6-20)32(31-23)24-7-9-26(10-8-24)38(30,33)34/h2-10,15-18H,11-14,19H2,1H3,(H2,30,33,34)
InChIKeyGUQAIXOPXQIGPX-UHFFFAOYSA-N
XLogP4.56
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide (CID 11398561) is 4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide is COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(N)(=O)=O)cc4)n3)c2)CCOCC1.
What is the InChIKey of 4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide?
The InChIKey is GUQAIXOPXQIGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5S/c1-35-28(11-13-36-14-12-28)21-15-22(29)17-25(16-21)37-19-23-18-27(20-5-3-2-4-6-20)32(31-23)24-7-9-26(10-8-24)38(30,33)34/h2-10,15-18H,11-14,19H2,1H3,(H2,30,33,34).
What are the key properties of 4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide?
4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide has a molecular weight of 537.61 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-phenylpyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 11398561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).