2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

C22H28F3NO5S — CID 59407573

IUPAC2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESCS(=O)(=O)c1ccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H28F3NO5S/c1-32(29,30)18-7-4-16(5-8-18)3-2-12-31-20-9-6-17(13-19(20)22(23,24)25)10-11-21(26,14-27)15-28/h4-9,13,27-28H,2-3,10-12,14-15,26H2,1H3
InChIKeyFISYFXCHKVKDSS-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.74
Rot. Bonds11

About 2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 59407573) has the molecular formula C22H28F3NO5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
PubChem CID59407573
Molecular FormulaC22H28F3NO5S
Molecular Weight475.53 g/mol
Exact Mass475.16
IUPAC Name2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESCS(=O)(=O)c1ccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H28F3NO5S/c1-32(29,30)18-7-4-16(5-8-18)3-2-12-31-20-9-6-17(13-19(20)22(23,24)25)10-11-21(26,14-27)15-28/h4-9,13,27-28H,2-3,10-12,14-15,26H2,1H3
InChIKeyFISYFXCHKVKDSS-UHFFFAOYSA-N
XLogP2.74
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (CID 59407573) is 2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is CS(=O)(=O)c1ccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)cc1.
What is the InChIKey of 2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is FISYFXCHKVKDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO5S/c1-32(29,30)18-7-4-16(5-8-18)3-2-12-31-20-9-6-17(13-19(20)22(23,24)25)10-11-21(26,14-27)15-28/h4-9,13,27-28H,2-3,10-12,14-15,26H2,1H3.
What are the key properties of 2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 475.53 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 59407573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).