3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one

C26H22FNO3S — CID 90592993

IUPAC3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
SMILESO=C(CCc1c2ccccc2cc2ccccc12)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H22FNO3S/c27-20-9-11-21(12-10-20)32(30,31)22-16-28(17-22)26(29)14-13-25-23-7-3-1-5-18(23)15-19-6-2-4-8-24(19)25/h1-12,15,22H,13-14,16-17H2
InChIKeyFNTBEKPJZNKQSE-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.75
Rot. Bonds5

About 3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one

3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one (PubChem CID 90592993) has the molecular formula C26H22FNO3S and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
PubChem CID90592993
Molecular FormulaC26H22FNO3S
Molecular Weight447.53 g/mol
Exact Mass447.13
IUPAC Name3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
SMILESO=C(CCc1c2ccccc2cc2ccccc12)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H22FNO3S/c27-20-9-11-21(12-10-20)32(30,31)22-16-28(17-22)26(29)14-13-25-23-7-3-1-5-18(23)15-19-6-2-4-8-24(19)25/h1-12,15,22H,13-14,16-17H2
InChIKeyFNTBEKPJZNKQSE-UHFFFAOYSA-N
XLogP4.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 71809253
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592908
3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593024
2-[6-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 90593040
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(2-methoxynaphthalen-1-yl)propan-1-one
CID 90586658
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809175
2-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592926
2-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90593100
1-(3-ethylsulfonylazetidin-1-yl)-3-(2-methoxynaphthalen-1-yl)propan-1-one
CID 121164374
(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-phenylprop-2-en-1-one
CID 73168133
2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90593047

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one?
The IUPAC name of 3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one (CID 90592993) is 3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one?
The canonical SMILES for 3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one is O=C(CCc1c2ccccc2cc2ccccc12)N1CC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one?
The InChIKey is FNTBEKPJZNKQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3S/c27-20-9-11-21(12-10-20)32(30,31)22-16-28(17-22)26(29)14-13-25-23-7-3-1-5-18(23)15-19-6-2-4-8-24(19)25/h1-12,15,22H,13-14,16-17H2.
What are the key properties of 3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one?
3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one has a molecular weight of 447.53 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-yl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one is sourced from PubChem (CID 90592993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).