2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol

C24H25ClFNO2S — CID 46202559

IUPAC2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)c(Cl)c3)c(F)c2)cc1
InChIInChI=1S/C24H25ClFNO2S/c1-16-2-6-19(7-3-16)30-20-8-9-21(23(26)13-20)18-5-4-17(22(25)12-18)10-11-24(27,14-28)15-29/h2-9,12-13,28-29H,10-11,14-15,27H2,1H3
InChIKeyIYHOZKFNCBUEEM-UHFFFAOYSA-N
MW445.99 g/mol
LogP5.22
Rot. Bonds8

About 2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 46202559) has the molecular formula C24H25ClFNO2S and a molecular weight of 445.99 g/mol. Its IUPAC name is 2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
PubChem CID46202559
Molecular FormulaC24H25ClFNO2S
Molecular Weight445.99 g/mol
Exact Mass445.13
IUPAC Name2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)c(Cl)c3)c(F)c2)cc1
InChIInChI=1S/C24H25ClFNO2S/c1-16-2-6-19(7-3-16)30-20-8-9-21(23(26)13-20)18-5-4-17(22(25)12-18)10-11-24(27,14-28)15-29/h2-9,12-13,28-29H,10-11,14-15,27H2,1H3
InChIKeyIYHOZKFNCBUEEM-UHFFFAOYSA-N
XLogP5.22
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol 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-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol (CID 46202559) is 2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol is Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)c(Cl)c3)c(F)c2)cc1.
What is the InChIKey of 2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is IYHOZKFNCBUEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFNO2S/c1-16-2-6-19(7-3-16)30-20-8-9-21(23(26)13-20)18-5-4-17(22(25)12-18)10-11-24(27,14-28)15-29/h2-9,12-13,28-29H,10-11,14-15,27H2,1H3.
What are the key properties of 2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 445.99 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 46202559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).