N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C21H23F4N3O3S — CID 170764866

IUPACN-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@H](CN1CC(N2CCC2)C1)c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F4N3O3S/c22-16-4-2-15(3-5-16)20(14-27-12-17(13-27)28-10-1-11-28)26-32(29,30)19-8-6-18(7-9-19)31-21(23,24)25/h2-9,17,20,26H,1,10-14H2/t20-/m1/s1
InChIKeyWPNGIYAGGVGKCL-HXUWFJFHSA-N
MW473.49 g/mol
LogP3.13
Rot. Bonds8

About N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 170764866) has the molecular formula C21H23F4N3O3S and a molecular weight of 473.49 g/mol. Its IUPAC name is N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID170764866
Molecular FormulaC21H23F4N3O3S
Molecular Weight473.49 g/mol
Exact Mass473.14
IUPAC NameN-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@H](CN1CC(N2CCC2)C1)c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F4N3O3S/c22-16-4-2-15(3-5-16)20(14-27-12-17(13-27)28-10-1-11-28)26-32(29,30)19-8-6-18(7-9-19)31-21(23,24)25/h2-9,17,20,26H,1,10-14H2/t20-/m1/s1
InChIKeyWPNGIYAGGVGKCL-HXUWFJFHSA-N
XLogP3.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 170764966
N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862427
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862553
N-[(1R)-1-phenyl-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862554
N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 172854330
tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 170764863
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
N-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862320
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
N-[(2R)-1-aminopropan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 104873326

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 170764866) is N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@H](CN1CC(N2CCC2)C1)c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WPNGIYAGGVGKCL-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23F4N3O3S/c22-16-4-2-15(3-5-16)20(14-27-12-17(13-27)28-10-1-11-28)26-32(29,30)19-8-6-18(7-9-19)31-21(23,24)25/h2-9,17,20,26H,1,10-14H2/t20-/m1/s1.
What are the key properties of N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 473.49 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 170764866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).