1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol

C20H23F3N2O3S2 — CID 156690513

IUPAC1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol
SMILESO=S(=O)(c1ccccc1N[C@H](CCN1CC(O)C1)CSc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O3S2/c21-20(22,23)30(27,28)19-9-5-4-8-18(19)24-15(10-11-25-12-16(26)13-25)14-29-17-6-2-1-3-7-17/h1-9,15-16,24,26H,10-14H2/t15-/m1/s1
InChIKeyUYOOGHIARHOSPQ-OAHLLOKOSA-N
MW460.54 g/mol
LogP3.62
Rot. Bonds9

About 1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol

1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol (PubChem CID 156690513) has the molecular formula C20H23F3N2O3S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol
PubChem CID156690513
Molecular FormulaC20H23F3N2O3S2
Molecular Weight460.54 g/mol
Exact Mass460.11
IUPAC Name1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol
SMILESO=S(=O)(c1ccccc1N[C@H](CCN1CC(O)C1)CSc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O3S2/c21-20(22,23)30(27,28)19-9-5-4-8-18(19)24-15(10-11-25-12-16(26)13-25)14-29-17-6-2-1-3-7-17/h1-9,15-16,24,26H,10-14H2/t15-/m1/s1
InChIKeyUYOOGHIARHOSPQ-OAHLLOKOSA-N
XLogP3.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol?
The IUPAC name of 1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol (CID 156690513) is 1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol.
What is the SMILES notation for 1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol?
The canonical SMILES for 1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol is O=S(=O)(c1ccccc1N[C@H](CCN1CC(O)C1)CSc1ccccc1)C(F)(F)F.
What is the InChIKey of 1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol?
The InChIKey is UYOOGHIARHOSPQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23F3N2O3S2/c21-20(22,23)30(27,28)19-9-5-4-8-18(19)24-15(10-11-25-12-16(26)13-25)14-29-17-6-2-1-3-7-17/h1-9,15-16,24,26H,10-14H2/t15-/m1/s1.
What are the key properties of 1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol?
1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol has a molecular weight of 460.54 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-phenylsulfanyl-3-[2-(trifluoromethylsulfonyl)anilino]butyl]azetidin-3-ol is sourced from PubChem (CID 156690513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).