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

C42H43F3N4O4S2 — CID 169271620

IUPAC4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2ccc(C(C)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc2)c1
InChIInChI=1S/C42H43F3N4O4S2/c1-3-53-36-9-7-8-34(28-36)32-14-12-31(13-15-32)30(2)48-23-25-49(26-24-48)35-18-16-33(17-19-35)41(50)47-55(51,52)38-20-21-40(39(29-38)42(43,44)45)46-22-27-54-37-10-5-4-6-11-37/h4-21,28-30,46H,3,22-27H2,1-2H3,(H,47,50)
InChIKeyZHNNEFVFCRRWAC-UHFFFAOYSA-N
MW788.96 g/mol
LogP8.98
Rot. Bonds14

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

4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 169271620) has the molecular formula C42H43F3N4O4S2 and a molecular weight of 788.96 g/mol. Its IUPAC name is 4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID169271620
Molecular FormulaC42H43F3N4O4S2
Molecular Weight788.96 g/mol
Exact Mass788.27
IUPAC Name4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2ccc(C(C)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc2)c1
InChIInChI=1S/C42H43F3N4O4S2/c1-3-53-36-9-7-8-34(28-36)32-14-12-31(13-15-32)30(2)48-23-25-49(26-24-48)35-18-16-33(17-19-35)41(50)47-55(51,52)38-20-21-40(39(29-38)42(43,44)45)46-22-27-54-37-10-5-4-6-11-37/h4-21,28-30,46H,3,22-27H2,1-2H3,(H,47,50)
InChIKeyZHNNEFVFCRRWAC-UHFFFAOYSA-N
XLogP8.98
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.96
LogP ≤ 58.98
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-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 169271620) is 4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is CCOc1cccc(-c2ccc(C(C)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc2)c1.
What is the InChIKey of 4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is ZHNNEFVFCRRWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F3N4O4S2/c1-3-53-36-9-7-8-34(28-36)32-14-12-31(13-15-32)30(2)48-23-25-49(26-24-48)35-18-16-33(17-19-35)41(50)47-55(51,52)38-20-21-40(39(29-38)42(43,44)45)46-22-27-54-37-10-5-4-6-11-37/h4-21,28-30,46H,3,22-27H2,1-2H3,(H,47,50).
What are the key properties of 4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 788.96 g/mol, XLogP of 8.98, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169271620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).