1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine

C46H40F4N6O2S — CID 58753361

IUPAC1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine
SMILESO=S(=O)(c1ccc(/N=C(\c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1)c1ccc(/N=C(\c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C46H40F4N6O2S/c47-35-5-1-33(2-6-35)45(55-29-25-53(26-30-55)41-17-9-37(49)10-18-41)51-39-13-21-43(22-14-39)59(57,58)44-23-15-40(16-24-44)52-46(34-3-7-36(48)8-4-34)56-31-27-54(28-32-56)42-19-11-38(50)12-20-42/h1-24H,25-32H2/b51-45+,52-46+
InChIKeyAAKAIUCFBAARAO-JPWYARMFSA-N
MW816.93 g/mol
LogP8.88
Rot. Bonds8

About 1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine

1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine (PubChem CID 58753361) has the molecular formula C46H40F4N6O2S and a molecular weight of 816.93 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine
PubChem CID58753361
Molecular FormulaC46H40F4N6O2S
Molecular Weight816.93 g/mol
Exact Mass816.29
IUPAC Name1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine
SMILESO=S(=O)(c1ccc(/N=C(\c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1)c1ccc(/N=C(\c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C46H40F4N6O2S/c47-35-5-1-33(2-6-35)45(55-29-25-53(26-30-55)41-17-9-37(49)10-18-41)51-39-13-21-43(22-14-39)59(57,58)44-23-15-40(16-24-44)52-46(34-3-7-36(48)8-4-34)56-31-27-54(28-32-56)42-19-11-38(50)12-20-42/h1-24H,25-32H2/b51-45+,52-46+
InChIKeyAAKAIUCFBAARAO-JPWYARMFSA-N
XLogP8.88
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.93
LogP ≤ 58.88
H-Bond Donors ≤ 50
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

1-[4-(4-fluorophenyl)sulfonylphenyl]-4-methylpiperazine
CID 141044251
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
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1-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 648905
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46678541
4-[4-[(Z)-C-(4-chlorophenyl)-N-hydroxycarbonimidoyl]piperazin-1-yl]benzenesulfonamide
CID 171370400
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
CID 55818342
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
(NE)-4-fluoro-N-[phenyl(pyrrolidin-1-yl)methylidene]benzenesulfonamide
CID 6359531
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(4-sulfamoylphenyl)acetamide
CID 108508662
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
[4-(4-aminophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 9161600
N-[(4-fluorophenyl)-piperidin-1-ylmethylidene]benzenesulfonamide
CID 4704459

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine?
The IUPAC name of 1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine (CID 58753361) is 1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine is O=S(=O)(c1ccc(/N=C(\c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1)c1ccc(/N=C(\c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine?
The InChIKey is AAKAIUCFBAARAO-JPWYARMFSA-N. The full InChI is InChI=1S/C46H40F4N6O2S/c47-35-5-1-33(2-6-35)45(55-29-25-53(26-30-55)41-17-9-37(49)10-18-41)51-39-13-21-43(22-14-39)59(57,58)44-23-15-40(16-24-44)52-46(34-3-7-36(48)8-4-34)56-31-27-54(28-32-56)42-19-11-38(50)12-20-42/h1-24H,25-32H2/b51-45+,52-46+.
What are the key properties of 1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine?
1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine has a molecular weight of 816.93 g/mol, XLogP of 8.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[4-[4-[[(4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]phenyl]sulfonylphenyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]methanimine is sourced from PubChem (CID 58753361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).