3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid

C21H28BrFNO3PS — CID 90218422

IUPAC3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCCc2ccccc2)cc1Br
InChIInChI=1S/C21H28BrFNO3PS/c22-19-15-21(29-13-6-2-5-10-17-8-3-1-4-9-17)20(23)14-18(19)16-24-11-7-12-28(25,26)27/h1,3-4,8-9,14-15,24H,2,5-7,10-13,16H2,(H2,25,26,27)
InChIKeyZGJIJOHGDOIADI-UHFFFAOYSA-N
MW504.40 g/mol
LogP5.75
Rot. Bonds13

About 3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid

3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 90218422) has the molecular formula C21H28BrFNO3PS and a molecular weight of 504.40 g/mol. Its IUPAC name is 3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
PubChem CID90218422
Molecular FormulaC21H28BrFNO3PS
Molecular Weight504.40 g/mol
Exact Mass503.07
IUPAC Name3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCCc2ccccc2)cc1Br
InChIInChI=1S/C21H28BrFNO3PS/c22-19-15-21(29-13-6-2-5-10-17-8-3-1-4-9-17)20(23)14-18(19)16-24-11-7-12-28(25,26)27/h1,3-4,8-9,14-15,24H,2,5-7,10-13,16H2,(H2,25,26,27)
InChIKeyZGJIJOHGDOIADI-UHFFFAOYSA-N
XLogP5.75
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[[3-Fluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218186
3-[[4-[5-(4-Fluorophenyl)pentylsulfanyl]-3-methylphenyl]methylamino]propylphosphonic acid
CID 90218225
3-[[3-Fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
CID 90218228
3-[[3-Fluoro-4-[5-(2-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 90218458
3-[[3-Bromo-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 90218475
3-[[5-Bromo-2-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid
CID 90218495
3-[[2,5-Difluoro-4-[5-(2-fluorophenyl)pentylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218499
3-[[2-Fluoro-4-[5-(4-fluorophenyl)pentylsulfanyl]-5-methylphenyl]methylamino]propylphosphonic acid
CID 90218506
3-[[3-Bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218508
3-[[3-Bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218515
3-[[3-Fluoro-4-[4-(1-phenylcyclopentyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218540
3-[[3-Fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 90218546

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid (CID 90218422) is 3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCCc2ccccc2)cc1Br.
What is the InChIKey of 3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is ZGJIJOHGDOIADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrFNO3PS/c22-19-15-21(29-13-6-2-5-10-17-8-3-1-4-9-17)20(23)14-18(19)16-24-11-7-12-28(25,26)27/h1,3-4,8-9,14-15,24H,2,5-7,10-13,16H2,(H2,25,26,27).
What are the key properties of 3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid?
3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 504.40 g/mol, XLogP of 5.75, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-5-fluoro-4-(5-phenylpentylsulfanyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).