4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

C41H41F3N4O4S2 — CID 169081609

IUPAC4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c(C(F)(F)F)c4)cc3)CC2)c1
InChIInChI=1S/C41H41F3N4O4S2/c1-2-52-34-11-8-10-31(27-34)37-14-7-6-9-32(37)29-47-22-24-48(25-23-47)33-17-15-30(16-18-33)40(49)46-54(50,51)36-19-20-39(38(28-36)41(42,43)44)45-21-26-53-35-12-4-3-5-13-35/h3-20,27-28,45H,2,21-26,29H2,1H3,(H,46,49)
InChIKeyQZLAMWJFLLUPEA-UHFFFAOYSA-N
MW774.93 g/mol
LogP8.42
Rot. Bonds14

About 4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 169081609) has the molecular formula C41H41F3N4O4S2 and a molecular weight of 774.93 g/mol. Its IUPAC name is 4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID169081609
Molecular FormulaC41H41F3N4O4S2
Molecular Weight774.93 g/mol
Exact Mass774.25
IUPAC Name4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c(C(F)(F)F)c4)cc3)CC2)c1
InChIInChI=1S/C41H41F3N4O4S2/c1-2-52-34-11-8-10-31(27-34)37-14-7-6-9-32(37)29-47-22-24-48(25-23-47)33-17-15-30(16-18-33)40(49)46-54(50,51)36-19-20-39(38(28-36)41(42,43)44)45-21-26-53-35-12-4-3-5-13-35/h3-20,27-28,45H,2,21-26,29H2,1H3,(H,46,49)
InChIKeyQZLAMWJFLLUPEA-UHFFFAOYSA-N
XLogP8.42
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.93
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 169081609) is 4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is CCOc1cccc(-c2ccccc2CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c(C(F)(F)F)c4)cc3)CC2)c1.
What is the InChIKey of 4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is QZLAMWJFLLUPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F3N4O4S2/c1-2-52-34-11-8-10-31(27-34)37-14-7-6-9-32(37)29-47-22-24-48(25-23-47)33-17-15-30(16-18-33)40(49)46-54(50,51)36-19-20-39(38(28-36)41(42,43)44)45-21-26-53-35-12-4-3-5-13-35/h3-20,27-28,45H,2,21-26,29H2,1H3,(H,46,49).
What are the key properties of 4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 774.93 g/mol, XLogP of 8.42, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169081609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).