N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide

C25H22F4N2O5S — CID 85470269

IUPACN-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=C1[C@H](CCCNS(=O)(=O)c2ccccc2OC(F)(F)F)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C25H22F4N2O5S/c26-17-9-11-18(12-10-17)31-23(16-7-13-19(32)14-8-16)20(24(31)33)4-3-15-30-37(34,35)22-6-2-1-5-21(22)36-25(27,28)29/h1-2,5-14,20,23,30,32H,3-4,15H2/t20-,23-/m1/s1
InChIKeyVNRLHJUUWFKXJX-NFBKMPQASA-N
MW538.52 g/mol
LogP4.89
Rot. Bonds9

About N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 85470269) has the molecular formula C25H22F4N2O5S and a molecular weight of 538.52 g/mol. Its IUPAC name is N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID85470269
Molecular FormulaC25H22F4N2O5S
Molecular Weight538.52 g/mol
Exact Mass538.12
IUPAC NameN-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=C1[C@H](CCCNS(=O)(=O)c2ccccc2OC(F)(F)F)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C25H22F4N2O5S/c26-17-9-11-18(12-10-17)31-23(16-7-13-19(32)14-8-16)20(24(31)33)4-3-15-30-37(34,35)22-6-2-1-5-21(22)36-25(27,28)29/h1-2,5-14,20,23,30,32H,3-4,15H2/t20-,23-/m1/s1
InChIKeyVNRLHJUUWFKXJX-NFBKMPQASA-N
XLogP4.89
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
CID 23658429
(3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
CID 57369484
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 125281874
(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 134694353
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 11101767
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 71316703
(3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 54156639
N-[3-(methylamino)propyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 43605972
ethane;(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 143563275
(3R,4S)-4-(4-hydroxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 58890769
N-(2-hydroxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 43502048
N-[(2-fluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 31068795

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 85470269) is N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide is O=C1[C@H](CCCNS(=O)(=O)c2ccccc2OC(F)(F)F)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1.
What is the InChIKey of N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is VNRLHJUUWFKXJX-NFBKMPQASA-N. The full InChI is InChI=1S/C25H22F4N2O5S/c26-17-9-11-18(12-10-17)31-23(16-7-13-19(32)14-8-16)20(24(31)33)4-3-15-30-37(34,35)22-6-2-1-5-21(22)36-25(27,28)29/h1-2,5-14,20,23,30,32H,3-4,15H2/t20-,23-/m1/s1.
What are the key properties of N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 538.52 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 85470269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).