(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone

C21H21F4NO5S2 — CID 25255787

IUPAC(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
SMILESCC(C)(C1CN(C(=O)c2cc(F)ccc2S(C)(=O)=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F4NO5S2/c1-20(2,33(30,31)16-6-4-5-13(9-16)21(23,24)25)14-11-26(12-14)19(27)17-10-15(22)7-8-18(17)32(3,28)29/h4-10,14H,11-12H2,1-3H3
InChIKeyRMUSIOUEZVWPDE-UHFFFAOYSA-N
MW507.53 g/mol
LogP3.57
Rot. Bonds5

About (5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone

(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone (PubChem CID 25255787) has the molecular formula C21H21F4NO5S2 and a molecular weight of 507.53 g/mol. Its IUPAC name is (5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
PubChem CID25255787
Molecular FormulaC21H21F4NO5S2
Molecular Weight507.53 g/mol
Exact Mass507.08
IUPAC Name(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
SMILESCC(C)(C1CN(C(=O)c2cc(F)ccc2S(C)(=O)=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F4NO5S2/c1-20(2,33(30,31)16-6-4-5-13(9-16)21(23,24)25)14-11-26(12-14)19(27)17-10-15(22)7-8-18(17)32(3,28)29/h4-10,14H,11-12H2,1-3H3
InChIKeyRMUSIOUEZVWPDE-UHFFFAOYSA-N
XLogP3.57
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone?
The IUPAC name of (5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone (CID 25255787) is (5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone is CC(C)(C1CN(C(=O)c2cc(F)ccc2S(C)(=O)=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone?
The InChIKey is RMUSIOUEZVWPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO5S2/c1-20(2,33(30,31)16-6-4-5-13(9-16)21(23,24)25)14-11-26(12-14)19(27)17-10-15(22)7-8-18(17)32(3,28)29/h4-10,14H,11-12H2,1-3H3.
What are the key properties of (5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone?
(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone has a molecular weight of 507.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 25255787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).