4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide

C48H50Cl4N8O8S — CID 54451983

About 4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide

4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide (PubChem CID 54451983) has the molecular formula C48H50Cl4N8O8S and a molecular weight of 1040.85 g/mol. Its IUPAC name is 4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide
• PubChem CID: 54451983
• Molecular Formula: C48H50Cl4N8O8S
• Molecular Weight: 1040.85 g/mol
• Exact Mass: 1038.22
• IUPAC Name: 4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide
• SMILES: CCN(CC)C(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCN(C(=O)N(CC)CC)CC4)c(-c4ccc(Cl)cc4Cl)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C48H50Cl4N8O8S/c1-5-53(6-2)47(63)57-25-21-55(22-26-57)41(61)19-11-31-9-17-39(45(59(65)66)43(31)35-15-13-33(49)29-37(35)51)69-40-18-10-32(44(46(40)60(67)68)36-16-14-34(50)30-38(36)52)12-20-42(62)56-23-27-58(28-24-56)48(64)54(7-3)8-4/h9-20,29-30H,5-8,21-28H2,1-4H3
• InChIKey: WVORBSWWWMYAGB-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 174.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.85
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide?

The IUPAC name of 4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide (CID 54451983) is 4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCN(C(=O)N(CC)CC)CC4)c(-c4ccc(Cl)cc4Cl)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccc(Cl)cc2Cl)CC1.

What is the InChIKey of 4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide?

The InChIKey is WVORBSWWWMYAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50Cl4N8O8S/c1-5-53(6-2)47(63)57-25-21-55(22-26-57)41(61)19-11-31-9-17-39(45(59(65)66)43(31)35-15-13-33(49)29-37(35)51)69-40-18-10-32(44(46(40)60(67)68)36-16-14-34(50)30-38(36)52)12-20-42(62)56-23-27-58(28-24-56)48(64)54(7-3)8-4/h9-20,29-30H,5-8,21-28H2,1-4H3.

What are the key properties of 4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide?

4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide has a molecular weight of 1040.85 g/mol, XLogP of 10.84, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(2,4-dichlorophenyl)-4-[3-(2,4-dichlorophenyl)-4-[3-[4-(diethylcarbamoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]-N,N-diethylpiperazine-1-carboxamide is sourced from PubChem (CID 54451983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).