4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide

C44H48ClN5O4S2 — CID 131976068

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide (PubChem CID 131976068) has the molecular formula C44H48ClN5O4S2 and a molecular weight of 810.49 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide
• PubChem CID: 131976068
• Molecular Formula: C44H48ClN5O4S2
• Molecular Weight: 810.49 g/mol
• Exact Mass: 809.28
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Sc2ccccc2)ccc1NCCCN1CCOCC1
• InChI: InChI=1S/C44H48ClN5O4S2/c1-33-30-39(17-19-42(33)46-20-7-21-48-26-28-54-29-27-48)56(52,53)47-44(51)41-18-16-37(31-43(41)55-38-9-3-2-4-10-38)50-24-22-49(23-25-50)32-35-8-5-6-11-40(35)34-12-14-36(45)15-13-34/h2-6,8-19,30-31,46H,7,20-29,32H2,1H3,(H,47,51)
• InChIKey: MCPJTWHEUQLUDL-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.49
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide (CID 131976068) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Sc2ccccc2)ccc1NCCCN1CCOCC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide?

The InChIKey is MCPJTWHEUQLUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48ClN5O4S2/c1-33-30-39(17-19-42(33)46-20-7-21-48-26-28-54-29-27-48)56(52,53)47-44(51)41-18-16-37(31-43(41)55-38-9-3-2-4-10-38)50-24-22-49(23-25-50)32-35-8-5-6-11-40(35)34-12-14-36(45)15-13-34/h2-6,8-19,30-31,46H,7,20-29,32H2,1H3,(H,47,51).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide has a molecular weight of 810.49 g/mol, XLogP of 8.04, 14 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-[3-methyl-4-(3-morpholin-4-ylpropylamino)phenyl]sulfonyl-2-phenylsulfanylbenzamide is sourced from PubChem (CID 131976068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).