6-(3-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 58677923

IUPAC6-(3-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)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C26H24FN5O3S/c27-23-14-19(10-11-24(23)35-17-18-6-2-1-3-7-18)22-16-29-26-31-20-8-4-9-21(15-20)36(33,34)30-13-5-12-28-25(22)32-26/h1-4,6-11,14-16,30H,5,12-13,17H2,(H2,28,29,31,32)
InChIKeyYFHQYAZEISSFKC-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.70
Rot. Bonds4

About 6-(3-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-(3-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 58677923) has the molecular formula C26H24FN5O3S and a molecular weight of 505.58 g/mol. Its IUPAC name is 6-(3-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-(3-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 CID58677923
Molecular FormulaC26H24FN5O3S
Molecular Weight505.58 g/mol
Exact Mass505.16
IUPAC Name6-(3-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)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C26H24FN5O3S/c27-23-14-19(10-11-24(23)35-17-18-6-2-1-3-7-18)22-16-29-26-31-20-8-4-9-21(15-20)36(33,34)30-13-5-12-28-25(22)32-26/h1-4,6-11,14-16,30H,5,12-13,17H2,(H2,28,29,31,32)
InChIKeyYFHQYAZEISSFKC-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-(3-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fedratinib
CID 16722836
R-348
CID 23648971
3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 25138033
5-[[4-[2-[4-(4-Aminophenyl)sulfonylanilino]ethoxy]-3-methoxy-phenyl]methyl]pyrimidine-2,4-diamine
CID 5271326
N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methyl-benzenesulfonamide
CID 5271330
4-(4-(4-Methoxyphenyl)pyrimidin-2-ylamino)benzenesulfonamide
CID 11667571
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 24958032
3-[[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 57855560
3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70649115
3-[[5-Fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 139410430
US11028075, Example 61
CID 139433460
US11028075, Example 19
CID 139433681

Frequently Asked Questions

What is the IUPAC name of 6-(3-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-(3-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 58677923) is 6-(3-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-(3-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-(3-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)c(F)c2)Nc2cccc1c2.
What is the InChIKey of 6-(3-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 YFHQYAZEISSFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3S/c27-23-14-19(10-11-24(23)35-17-18-6-2-1-3-7-18)22-16-29-26-31-20-8-4-9-21(15-20)36(33,34)30-13-5-12-28-25(22)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-(3-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-(3-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-(3-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 58677923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).