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

C23H23F2NO2S — CID 24852274

IUPAC2-amino-2-[2-[4-[2-fluoro-4-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(-c2ccc(Sc3ccc(F)cc3)cc2F)cc1
InChIInChI=1S/C23H23F2NO2S/c24-18-5-7-19(8-6-18)29-20-9-10-21(22(25)13-20)17-3-1-16(2-4-17)11-12-23(26,14-27)15-28/h1-10,13,27-28H,11-12,14-15,26H2
InChIKeyGEQHJYMHZMQQPN-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.40
Rot. Bonds8

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

2-amino-2-[2-[4-[2-fluoro-4-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 24852274) has the molecular formula C23H23F2NO2S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[2-fluoro-4-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[2-fluoro-4-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
PubChem CID24852274
Molecular FormulaC23H23F2NO2S
Molecular Weight415.51 g/mol
Exact Mass415.14
IUPAC Name2-amino-2-[2-[4-[2-fluoro-4-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(-c2ccc(Sc3ccc(F)cc3)cc2F)cc1
InChIInChI=1S/C23H23F2NO2S/c24-18-5-7-19(8-6-18)29-20-9-10-21(22(25)13-20)17-3-1-16(2-4-17)11-12-23(26,14-27)15-28/h1-10,13,27-28H,11-12,14-15,26H2
InChIKeyGEQHJYMHZMQQPN-UHFFFAOYSA-N
XLogP4.40
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.40
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-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[2-fluoro-4-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol (CID 24852274) is 2-amino-2-[2-[4-[2-fluoro-4-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[2-fluoro-4-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[2-fluoro-4-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol is NC(CO)(CO)CCc1ccc(-c2ccc(Sc3ccc(F)cc3)cc2F)cc1.
What is the InChIKey of 2-amino-2-[2-[4-[2-fluoro-4-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is GEQHJYMHZMQQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO2S/c24-18-5-7-19(8-6-18)29-20-9-10-21(22(25)13-20)17-3-1-16(2-4-17)11-12-23(26,14-27)15-28/h1-10,13,27-28H,11-12,14-15,26H2.
What are the key properties of 2-amino-2-[2-[4-[2-fluoro-4-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[2-fluoro-4-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 415.51 g/mol, XLogP of 4.40, 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-(4-fluorophenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 24852274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).