6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

C26H24FN5O3S — CID 58677926

IUPAC6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
SMILESO=S1(=O)NCCCNc2nc(ncc2-c2ccc(OCc3ccccc3)cc2F)Nc2cccc1c2
InChIInChI=1S/C26H24FN5O3S/c27-24-15-20(35-17-18-6-2-1-3-7-18)10-11-22(24)23-16-29-26-31-19-8-4-9-21(14-19)36(33,34)30-13-5-12-28-25(23)32-26/h1-4,6-11,14-16,30H,5,12-13,17H2,(H2,28,29,31,32)
InChIKeyYOXQAORHEKXZNJ-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.70
Rot. Bonds4

About 6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide (PubChem CID 58677926) has the molecular formula C26H24FN5O3S and a molecular weight of 505.58 g/mol. Its IUPAC name is 6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide.

Molecular Properties

Compound Name6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
PubChem CID58677926
Molecular FormulaC26H24FN5O3S
Molecular Weight505.58 g/mol
Exact Mass505.16
IUPAC Name6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
SMILESO=S1(=O)NCCCNc2nc(ncc2-c2ccc(OCc3ccccc3)cc2F)Nc2cccc1c2
InChIInChI=1S/C26H24FN5O3S/c27-24-15-20(35-17-18-6-2-1-3-7-18)10-11-22(24)23-16-29-26-31-19-8-4-9-21(14-19)36(33,34)30-13-5-12-28-25(23)32-26/h1-4,6-11,14-16,30H,5,12-13,17H2,(H2,28,29,31,32)
InChIKeyYOXQAORHEKXZNJ-UHFFFAOYSA-N
XLogP4.70
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide with MolForge

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3-[[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
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US11028075, Example 61
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US11028075, Example 19
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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The IUPAC name of 6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide (CID 58677926) is 6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide.
What is the SMILES notation for 6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The canonical SMILES for 6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide is O=S1(=O)NCCCNc2nc(ncc2-c2ccc(OCc3ccccc3)cc2F)Nc2cccc1c2.
What is the InChIKey of 6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The InChIKey is YOXQAORHEKXZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3S/c27-24-15-20(35-17-18-6-2-1-3-7-18)10-11-22(24)23-16-29-26-31-19-8-4-9-21(14-19)36(33,34)30-13-5-12-28-25(23)32-26/h1-4,6-11,14-16,30H,5,12-13,17H2,(H2,28,29,31,32).
What are the key properties of 6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide has a molecular weight of 505.58 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-phenylmethoxyphenyl)-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide is sourced from PubChem (CID 58677926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).