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

C26H30FNO2S — CID 46202560

IUPAC2-amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
SMILESCC(C)c1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)cc1
InChIInChI=1S/C26H30FNO2S/c1-18(2)20-7-9-22(10-8-20)31-23-11-12-24(25(27)15-23)21-5-3-19(4-6-21)13-14-26(28,16-29)17-30/h3-12,15,18,29-30H,13-14,16-17,28H2,1-2H3
InChIKeyFEWJBZZKCUOITP-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.38
Rot. Bonds9

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

2-amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 46202560) has the molecular formula C26H30FNO2S and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
PubChem CID46202560
Molecular FormulaC26H30FNO2S
Molecular Weight439.60 g/mol
Exact Mass439.20
IUPAC Name2-amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
SMILESCC(C)c1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)cc1
InChIInChI=1S/C26H30FNO2S/c1-18(2)20-7-9-22(10-8-20)31-23-11-12-24(25(27)15-23)21-5-3-19(4-6-21)13-14-26(28,16-29)17-30/h3-12,15,18,29-30H,13-14,16-17,28H2,1-2H3
InChIKeyFEWJBZZKCUOITP-UHFFFAOYSA-N
XLogP5.38
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.38
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-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol (CID 46202560) is 2-amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol is CC(C)c1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)cc1.
What is the InChIKey of 2-amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is FEWJBZZKCUOITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO2S/c1-18(2)20-7-9-22(10-8-20)31-23-11-12-24(25(27)15-23)21-5-3-19(4-6-21)13-14-26(28,16-29)17-30/h3-12,15,18,29-30H,13-14,16-17,28H2,1-2H3.
What are the key properties of 2-amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 439.60 g/mol, XLogP of 5.38, 9 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-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 46202560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).