[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate

C21H20FNO5S — CID 23538895

IUPAC[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(N)c(F)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C21H20FNO5S/c1-26-20-12-17(14-6-9-19(23)18(22)10-14)21(27-2)11-16(20)13-4-7-15(8-5-13)28-29(3,24)25/h4-12H,23H2,1-3H3
InChIKeyTZZULKXFABUTNM-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.10
Rot. Bonds6

About [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate

[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate (PubChem CID 23538895) has the molecular formula C21H20FNO5S and a molecular weight of 417.46 g/mol. Its IUPAC name is [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
PubChem CID23538895
Molecular FormulaC21H20FNO5S
Molecular Weight417.46 g/mol
Exact Mass417.10
IUPAC Name[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(N)c(F)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C21H20FNO5S/c1-26-20-12-17(14-6-9-19(23)18(22)10-14)21(27-2)11-16(20)13-4-7-15(8-5-13)28-29(3,24)25/h4-12H,23H2,1-3H3
InChIKeyTZZULKXFABUTNM-UHFFFAOYSA-N
XLogP4.10
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 23539400
[2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate
CID 23538226
2-fluoro-4-(5-fluoro-2-methoxyphenyl)aniline
CID 54912635
2-fluoro-4-(2,3,4-trimethoxyphenyl)aniline
CID 61025129
2-fluoro-4-(2,4,6-trimethoxyphenyl)aniline
CID 61025671
(3,4-difluoro-5-methoxyphenyl) methanesulfonate
CID 88541920
[4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate
CID 23539092
2-fluoro-4-methoxyaniline
CID 3756383
[4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538359
[4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538555
[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate
CID 21049301
[4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538195

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate (CID 23538895) is [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(N)c(F)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The InChIKey is TZZULKXFABUTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5S/c1-26-20-12-17(14-6-9-19(23)18(22)10-14)21(27-2)11-16(20)13-4-7-15(8-5-13)28-29(3,24)25/h4-12H,23H2,1-3H3.
What are the key properties of [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate has a molecular weight of 417.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).