4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide

C21H26F3N5O3S — CID 54237878

IUPAC4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H26F3N5O3S/c22-21(23,24)16-2-1-3-19(12-16)33(31,32)29-10-8-28(9-11-29)14-18(30)13-27-17-6-4-15(5-7-17)20(25)26/h1-7,12,18,27,30H,8-11,13-14H2,(H3,25,26)
InChIKeyQNWAHXVNLUWDGZ-UHFFFAOYSA-N
MW485.53 g/mol
LogP1.77
Rot. Bonds8

About 4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide

4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide (PubChem CID 54237878) has the molecular formula C21H26F3N5O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
PubChem CID54237878
Molecular FormulaC21H26F3N5O3S
Molecular Weight485.53 g/mol
Exact Mass485.17
IUPAC Name4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H26F3N5O3S/c22-21(23,24)16-2-1-3-19(12-16)33(31,32)29-10-8-28(9-11-29)14-18(30)13-27-17-6-4-15(5-7-17)20(25)26/h1-7,12,18,27,30H,8-11,13-14H2,(H3,25,26)
InChIKeyQNWAHXVNLUWDGZ-UHFFFAOYSA-N
XLogP1.77
TPSA122.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 70074881
acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide
CID 162335768
4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 139910170
acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162335740
4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686262
1-(4-ethylphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 55346498
N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 40752351
1-(2-chloroprop-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 78818186
1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 8689327
N-butan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 42913680
tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
CID 8689315
N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 37307613

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide (CID 54237878) is 4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
The InChIKey is QNWAHXVNLUWDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3S/c22-21(23,24)16-2-1-3-19(12-16)33(31,32)29-10-8-28(9-11-29)14-18(30)13-27-17-6-4-15(5-7-17)20(25)26/h1-7,12,18,27,30H,8-11,13-14H2,(H3,25,26).
What are the key properties of 4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide has a molecular weight of 485.53 g/mol, XLogP of 1.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 54237878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).