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

C41H38F4N4O5S2 — CID 169271960

IUPAC4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc2F)c1
InChIInChI=1S/C41H38F4N4O5S2/c1-2-54-32-8-6-7-29(25-32)35-17-13-30(26-37(35)42)40(51)49-22-20-48(21-23-49)31-14-11-28(12-15-31)39(50)47-56(52,53)34-16-18-38(36(27-34)41(43,44)45)46-19-24-55-33-9-4-3-5-10-33/h3-18,25-27,46H,2,19-24H2,1H3,(H,47,50)
InChIKeyCWJJHJBAOCGGCW-UHFFFAOYSA-N
MW806.90 g/mol
LogP8.20
Rot. Bonds13

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

4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 169271960) has the molecular formula C41H38F4N4O5S2 and a molecular weight of 806.90 g/mol. Its IUPAC name is 4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID169271960
Molecular FormulaC41H38F4N4O5S2
Molecular Weight806.90 g/mol
Exact Mass806.22
IUPAC Name4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc2F)c1
InChIInChI=1S/C41H38F4N4O5S2/c1-2-54-32-8-6-7-29(25-32)35-17-13-30(26-37(35)42)40(51)49-22-20-48(21-23-49)31-14-11-28(12-15-31)39(50)47-56(52,53)34-16-18-38(36(27-34)41(43,44)45)46-19-24-55-33-9-4-3-5-10-33/h3-18,25-27,46H,2,19-24H2,1H3,(H,47,50)
InChIKeyCWJJHJBAOCGGCW-UHFFFAOYSA-N
XLogP8.20
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.90
LogP ≤ 58.20
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-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 169271960) is 4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is CCOc1cccc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc2F)c1.
What is the InChIKey of 4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is CWJJHJBAOCGGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F4N4O5S2/c1-2-54-32-8-6-7-29(25-32)35-17-13-30(26-37(35)42)40(51)49-22-20-48(21-23-49)31-14-11-28(12-15-31)39(50)47-56(52,53)34-16-18-38(36(27-34)41(43,44)45)46-19-24-55-33-9-4-3-5-10-33/h3-18,25-27,46H,2,19-24H2,1H3,(H,47,50).
What are the key properties of 4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 806.90 g/mol, XLogP of 8.20, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169271960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).