4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine

C49H63ClF3N5O3S3 — CID 145388230

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine (PubChem CID 145388230) has the molecular formula C49H63ClF3N5O3S3 and a molecular weight of 958.72 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine
• PubChem CID: 145388230
• Molecular Formula: C49H63ClF3N5O3S3
• Molecular Weight: 958.72 g/mol
• Exact Mass: 957.37
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine
• SMILES: CC.CC.CCCN(C)CC.O=C(NSc1ccc(NCCSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C39H36ClF3N4O3S3.C6H15N.2C2H6/c40-31-14-10-28(11-15-31)35-9-5-4-6-30(35)27-46-21-23-47(24-22-46)32-16-12-29(13-17-32)38(48)45-52-34-18-19-36(37(26-34)53(49,50)39(41,42)43)44-20-25-51-33-7-2-1-3-8-33;1-4-6-7(3)5-2;2*1-2/h1-19,26,44H,20-25,27H2,(H,45,48);4-6H2,1-3H3;2*1-2H3
• InChIKey: GZXCHHWCLPVSOK-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.72
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine (CID 145388230) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine is CC.CC.CCCN(C)CC.O=C(NSc1ccc(NCCSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine?

The InChIKey is GZXCHHWCLPVSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClF3N4O3S3.C6H15N.2C2H6/c40-31-14-10-28(11-15-31)35-9-5-4-6-30(35)27-46-21-23-47(24-22-46)32-16-12-29(13-17-32)38(48)45-52-34-18-19-36(37(26-34)53(49,50)39(41,42)43)44-20-25-51-33-7-2-1-3-8-33;1-4-6-7(3)5-2;2*1-2/h1-19,26,44H,20-25,27H2,(H,45,48);4-6H2,1-3H3;2*1-2H3.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine has a molecular weight of 958.72 g/mol, XLogP of 12.66, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethane;N-ethyl-N-methylpropan-1-amine is sourced from PubChem (CID 145388230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).