5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine

C20H18FN3O3S — CID 171908848

IUPAC5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine
SMILESCc1ncc(-c2cccc(S(=O)(=O)N3CC(Oc4ccc(F)cc4)C3)c2)cn1
InChIInChI=1S/C20H18FN3O3S/c1-14-22-10-16(11-23-14)15-3-2-4-20(9-15)28(25,26)24-12-19(13-24)27-18-7-5-17(21)6-8-18/h2-11,19H,12-13H2,1H3
InChIKeyWAYIVHYIWUJWOJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.04
Rot. Bonds5

About 5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine

5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine (PubChem CID 171908848) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine.

Molecular Properties

Compound Name5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine
PubChem CID171908848
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine
SMILESCc1ncc(-c2cccc(S(=O)(=O)N3CC(Oc4ccc(F)cc4)C3)c2)cn1
InChIInChI=1S/C20H18FN3O3S/c1-14-22-10-16(11-23-14)15-3-2-4-20(9-15)28(25,26)24-12-19(13-24)27-18-7-5-17(21)6-8-18/h2-11,19H,12-13H2,1H3
InChIKeyWAYIVHYIWUJWOJ-UHFFFAOYSA-N
XLogP3.04
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155758
4-[1-(3,5-difluorophenyl)sulfonylazetidin-3-yl]oxypyridine
CID 139027293
5-chloro-2-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]oxypyridine
CID 122248528
2-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]oxypyridine
CID 122247334
1-(3-fluorophenyl)sulfonyl-4-[4-[4-(methoxymethyl)phenyl]phenoxy]piperidine
CID 24732947
1-(4-ethoxyphenyl)sulfonyl-3-[(3-fluorophenyl)methoxy]azetidine
CID 53089852
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396998
4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 99877957
4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155734
2-[1-(5-fluoro-2-methoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyridine
CID 122249748
2-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252604
(3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine
CID 154843466

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine?
The IUPAC name of 5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine (CID 171908848) is 5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine.
What is the SMILES notation for 5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine?
The canonical SMILES for 5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine is Cc1ncc(-c2cccc(S(=O)(=O)N3CC(Oc4ccc(F)cc4)C3)c2)cn1.
What is the InChIKey of 5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine?
The InChIKey is WAYIVHYIWUJWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-14-22-10-16(11-23-14)15-3-2-4-20(9-15)28(25,26)24-12-19(13-24)27-18-7-5-17(21)6-8-18/h2-11,19H,12-13H2,1H3.
What are the key properties of 5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine?
5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine has a molecular weight of 399.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine is sourced from PubChem (CID 171908848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).