2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol

C24H25FNO3PS — CID 66735940

IUPAC2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol
SMILESCc1cccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP=O)cc3)c(F)c2)c1
InChIInChI=1S/C24H25FNO3PS/c1-17-3-2-4-20(13-17)31-21-9-10-22(23(25)14-21)19-7-5-18(6-8-19)11-12-24(26,15-27)16-29-30-28/h2-10,13-14,27H,11-12,15-16,26H2,1H3
InChIKeySPGPLEKXCHBFQN-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.80
Rot. Bonds10

About 2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol

2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol (PubChem CID 66735940) has the molecular formula C24H25FNO3PS and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol.

Molecular Properties

Compound Name2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol
PubChem CID66735940
Molecular FormulaC24H25FNO3PS
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol
SMILESCc1cccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP=O)cc3)c(F)c2)c1
InChIInChI=1S/C24H25FNO3PS/c1-17-3-2-4-20(13-17)31-21-9-10-22(23(25)14-21)19-7-5-18(6-8-19)11-12-24(26,15-27)16-29-30-28/h2-10,13-14,27H,11-12,15-16,26H2,1H3
InChIKeySPGPLEKXCHBFQN-UHFFFAOYSA-N
XLogP5.80
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The IUPAC name of 2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol (CID 66735940) is 2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol.
What is the SMILES notation for 2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The canonical SMILES for 2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol is Cc1cccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP=O)cc3)c(F)c2)c1.
What is the InChIKey of 2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The InChIKey is SPGPLEKXCHBFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FNO3PS/c1-17-3-2-4-20(13-17)31-21-9-10-22(23(25)14-21)19-7-5-18(6-8-19)11-12-24(26,15-27)16-29-30-28/h2-10,13-14,27H,11-12,15-16,26H2,1H3.
What are the key properties of 2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol has a molecular weight of 457.51 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]-2-(phosphorosooxymethyl)butan-1-ol is sourced from PubChem (CID 66735940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).