4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one

C21H18ClNO5S — CID 121155758

IUPAC4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3cccc(-c4ccc(Cl)cc4)c3)C2)cc(=O)o1
InChIInChI=1S/C21H18ClNO5S/c1-14-9-18(11-21(24)27-14)28-19-12-23(13-19)29(25,26)20-4-2-3-16(10-20)15-5-7-17(22)8-6-15/h2-11,19H,12-13H2,1H3
InChIKeyJMANCCPZNBUIMN-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.72
Rot. Bonds5

About 4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one

4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 121155758) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is 4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID121155758
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC Name4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)c3cccc(-c4ccc(Cl)cc4)c3)C2)cc(=O)o1
InChIInChI=1S/C21H18ClNO5S/c1-14-9-18(11-21(24)27-14)28-19-12-23(13-19)29(25,26)20-4-2-3-16(10-20)15-5-7-17(22)8-6-15/h2-11,19H,12-13H2,1H3
InChIKeyJMANCCPZNBUIMN-UHFFFAOYSA-N
XLogP3.72
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155734
6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one
CID 121155728
4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155731
4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 99877957
6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
CID 121155790
4-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629229
4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one
CID 86265520
5-[3-[3-(4-fluorophenoxy)azetidin-1-yl]sulfonylphenyl]-2-methylpyrimidine
CID 171908848
1-[3-(4-chlorophenyl)phenyl]sulfonyl-3-(4-chlorophenyl)sulfonylazetidine
CID 90595250
4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628899
4-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629242
6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one
CID 90628877

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one (CID 121155758) is 4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CN(S(=O)(=O)c3cccc(-c4ccc(Cl)cc4)c3)C2)cc(=O)o1.
What is the InChIKey of 4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is JMANCCPZNBUIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5S/c1-14-9-18(11-21(24)27-14)28-19-12-23(13-19)29(25,26)20-4-2-3-16(10-20)15-5-7-17(22)8-6-15/h2-11,19H,12-13H2,1H3.
What are the key properties of 4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 431.90 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-chlorophenyl)phenyl]sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 121155758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).