3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid

C23H32ClFNO3PS — CID 90218445

IUPAC3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C23H32ClFNO3PS/c1-23(2,19-7-9-20(25)10-8-19)12-3-4-15-31-22-11-6-18(16-21(22)24)17-26-13-5-14-30(27,28)29/h6-11,16,26H,3-5,12-15,17H2,1-2H3,(H2,27,28,29)
InChIKeyUHMLBWBPGCFTNZ-UHFFFAOYSA-N
MW488.01 g/mol
LogP6.38
Rot. Bonds13

About 3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid

3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid (PubChem CID 90218445) has the molecular formula C23H32ClFNO3PS and a molecular weight of 488.01 g/mol. Its IUPAC name is 3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
PubChem CID90218445
Molecular FormulaC23H32ClFNO3PS
Molecular Weight488.01 g/mol
Exact Mass487.15
IUPAC Name3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C23H32ClFNO3PS/c1-23(2,19-7-9-20(25)10-8-19)12-3-4-15-31-22-11-6-18(16-21(22)24)17-26-13-5-14-30(27,28)29/h6-11,16,26H,3-5,12-15,17H2,1-2H3,(H2,27,28,29)
InChIKeyUHMLBWBPGCFTNZ-UHFFFAOYSA-N
XLogP6.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.01
LogP ≤ 56.38
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-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227450
3-[[3-fluoro-4-(5-methyl-5-phenylhexyl)sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227906
3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218748
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 81160613
3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218712
3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218511
N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 81159850
3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
CID 90218654
N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 81160386
1-(3-chloro-4-propylsulfanylphenyl)-N-methylmethanamine
CID 81160889
2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
CID 81159397
N'-[(4-fluorophenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720014

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid (CID 90218445) is 3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid is CC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid?
The InChIKey is UHMLBWBPGCFTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClFNO3PS/c1-23(2,19-7-9-20(25)10-8-19)12-3-4-15-31-22-11-6-18(16-21(22)24)17-26-13-5-14-30(27,28)29/h6-11,16,26H,3-5,12-15,17H2,1-2H3,(H2,27,28,29).
What are the key properties of 3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid?
3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid has a molecular weight of 488.01 g/mol, XLogP of 6.38, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).