N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide

C19H21F4N3O3S — CID 164862427

IUPACN-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@H](CN1CCNCC1)c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H21F4N3O3S/c20-15-3-1-14(2-4-15)18(13-26-11-9-24-10-12-26)25-30(27,28)17-7-5-16(6-8-17)29-19(21,22)23/h1-8,18,24-25H,9-13H2/t18-/m1/s1
InChIKeyLDWNGLGDENQIFL-GOSISDBHSA-N
MW447.45 g/mol
LogP2.65
Rot. Bonds7

About N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164862427) has the molecular formula C19H21F4N3O3S and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164862427
Molecular FormulaC19H21F4N3O3S
Molecular Weight447.45 g/mol
Exact Mass447.12
IUPAC NameN-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@H](CN1CCNCC1)c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H21F4N3O3S/c20-15-3-1-14(2-4-15)18(13-26-11-9-24-10-12-26)25-30(27,28)17-7-5-16(6-8-17)29-19(21,22)23/h1-8,18,24-25H,9-13H2/t18-/m1/s1
InChIKeyLDWNGLGDENQIFL-GOSISDBHSA-N
XLogP2.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862553
N-[(1S)-2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 170764866
N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-1-(4-fluorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 170764966
N-[(1R)-1-phenyl-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862554
tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 170764863
N-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862320
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862395
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119415385
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164862427) is N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@H](CN1CCNCC1)c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is LDWNGLGDENQIFL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21F4N3O3S/c20-15-3-1-14(2-4-15)18(13-26-11-9-24-10-12-26)25-30(27,28)17-7-5-16(6-8-17)29-19(21,22)23/h1-8,18,24-25H,9-13H2/t18-/m1/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 447.45 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164862427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).