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

C24H26FNO2S — CID 24852155

IUPAC2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
SMILESCc1cccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)c1
InChIInChI=1S/C24H26FNO2S/c1-17-3-2-4-20(13-17)29-21-9-10-22(23(25)14-21)19-7-5-18(6-8-19)11-12-24(26,15-27)16-28/h2-10,13-14,27-28H,11-12,15-16,26H2,1H3
InChIKeyGMNLZYLIFYTPIK-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.57
Rot. Bonds8

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

2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 24852155) has the molecular formula C24H26FNO2S and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
PubChem CID24852155
Molecular FormulaC24H26FNO2S
Molecular Weight411.54 g/mol
Exact Mass411.17
IUPAC Name2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
SMILESCc1cccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)c1
InChIInChI=1S/C24H26FNO2S/c1-17-3-2-4-20(13-17)29-21-9-10-22(23(25)14-21)19-7-5-18(6-8-19)11-12-24(26,15-27)16-28/h2-10,13-14,27-28H,11-12,15-16,26H2,1H3
InChIKeyGMNLZYLIFYTPIK-UHFFFAOYSA-N
XLogP4.57
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol (CID 24852155) is 2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol is Cc1cccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)c1.
What is the InChIKey of 2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is GMNLZYLIFYTPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO2S/c1-17-3-2-4-20(13-17)29-21-9-10-22(23(25)14-21)19-7-5-18(6-8-19)11-12-24(26,15-27)16-28/h2-10,13-14,27-28H,11-12,15-16,26H2,1H3.
What are the key properties of 2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 411.54 g/mol, XLogP of 4.57, 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-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 24852155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).