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

C24H25F2NO2S — CID 24852273

IUPAC2-amino-2-[2-[4-[2-fluoro-4-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)c(F)c1
InChIInChI=1S/C24H25F2NO2S/c1-16-2-9-23(22(26)12-16)30-19-7-8-20(21(25)13-19)18-5-3-17(4-6-18)10-11-24(27,14-28)15-29/h2-9,12-13,28-29H,10-11,14-15,27H2,1H3
InChIKeyUSUMGUJZRMBTAB-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.71
Rot. Bonds8

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

2-amino-2-[2-[4-[2-fluoro-4-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 24852273) has the molecular formula C24H25F2NO2S and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[2-fluoro-4-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[2-fluoro-4-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
PubChem CID24852273
Molecular FormulaC24H25F2NO2S
Molecular Weight429.53 g/mol
Exact Mass429.16
IUPAC Name2-amino-2-[2-[4-[2-fluoro-4-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)c(F)c1
InChIInChI=1S/C24H25F2NO2S/c1-16-2-9-23(22(26)12-16)30-19-7-8-20(21(25)13-19)18-5-3-17(4-6-18)10-11-24(27,14-28)15-29/h2-9,12-13,28-29H,10-11,14-15,27H2,1H3
InChIKeyUSUMGUJZRMBTAB-UHFFFAOYSA-N
XLogP4.71
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.71
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-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[2-fluoro-4-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol (CID 24852273) is 2-amino-2-[2-[4-[2-fluoro-4-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[2-fluoro-4-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[2-fluoro-4-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol is Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)c(F)c1.
What is the InChIKey of 2-amino-2-[2-[4-[2-fluoro-4-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is USUMGUJZRMBTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO2S/c1-16-2-9-23(22(26)12-16)30-19-7-8-20(21(25)13-19)18-5-3-17(4-6-18)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-[4-[2-fluoro-4-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[2-fluoro-4-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 429.53 g/mol, XLogP of 4.71, 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-(2-fluoro-4-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 24852273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).