3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one

C19H19ClFNO3S — CID 90593024

IUPAC3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)ccc1Cl
InChIInChI=1S/C19H19ClFNO3S/c1-13-10-14(2-8-18(13)20)3-9-19(23)22-11-17(12-22)26(24,25)16-6-4-15(21)5-7-16/h2,4-8,10,17H,3,9,11-12H2,1H3
InChIKeyXUZGEKBNUIRBGN-UHFFFAOYSA-N
MW395.88 g/mol
LogP3.40
Rot. Bonds5

About 3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one

3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one (PubChem CID 90593024) has the molecular formula C19H19ClFNO3S and a molecular weight of 395.88 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
PubChem CID90593024
Molecular FormulaC19H19ClFNO3S
Molecular Weight395.88 g/mol
Exact Mass395.08
IUPAC Name3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)ccc1Cl
InChIInChI=1S/C19H19ClFNO3S/c1-13-10-14(2-8-18(13)20)3-9-19(23)22-11-17(12-22)26(24,25)16-6-4-15(21)5-7-16/h2,4-8,10,17H,3,9,11-12H2,1H3
InChIKeyXUZGEKBNUIRBGN-UHFFFAOYSA-N
XLogP3.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589673
3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589669
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592908
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593432
2-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592926
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 90594954
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
CID 90586674
3-(4-chloro-3-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 145472611
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one
CID 90594938
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90592993
3-(3-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593415

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one (CID 90593024) is 3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one is Cc1cc(CCC(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one?
The InChIKey is XUZGEKBNUIRBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3S/c1-13-10-14(2-8-18(13)20)3-9-19(23)22-11-17(12-22)26(24,25)16-6-4-15(21)5-7-16/h2,4-8,10,17H,3,9,11-12H2,1H3.
What are the key properties of 3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one?
3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one has a molecular weight of 395.88 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one is sourced from PubChem (CID 90593024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).