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

C25H28FNO2S — CID 24852271

IUPAC2-amino-2-[2-[4-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol
SMILESCCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)cc1
InChIInChI=1S/C25H28FNO2S/c1-2-18-5-9-21(10-6-18)30-22-11-12-23(24(26)15-22)20-7-3-19(4-8-20)13-14-25(27,16-28)17-29/h3-12,15,28-29H,2,13-14,16-17,27H2,1H3
InChIKeyMPRXPTXKECNTDD-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.82
Rot. Bonds9

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

2-amino-2-[2-[4-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 24852271) has the molecular formula C25H28FNO2S and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol
PubChem CID24852271
Molecular FormulaC25H28FNO2S
Molecular Weight425.57 g/mol
Exact Mass425.18
IUPAC Name2-amino-2-[2-[4-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol
SMILESCCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)cc1
InChIInChI=1S/C25H28FNO2S/c1-2-18-5-9-21(10-6-18)30-22-11-12-23(24(26)15-22)20-7-3-19(4-8-20)13-14-25(27,16-28)17-29/h3-12,15,28-29H,2,13-14,16-17,27H2,1H3
InChIKeyMPRXPTXKECNTDD-UHFFFAOYSA-N
XLogP4.82
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.82
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-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol (CID 24852271) is 2-amino-2-[2-[4-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol is CCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)cc1.
What is the InChIKey of 2-amino-2-[2-[4-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is MPRXPTXKECNTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO2S/c1-2-18-5-9-21(10-6-18)30-22-11-12-23(24(26)15-22)20-7-3-19(4-8-20)13-14-25(27,16-28)17-29/h3-12,15,28-29H,2,13-14,16-17,27H2,1H3.
What are the key properties of 2-amino-2-[2-[4-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 425.57 g/mol, XLogP of 4.82, 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-[4-(4-ethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 24852271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).