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

C42H44ClN7O7S — CID 67227748

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-pyridin-3-yloxybenzamide (PubChem CID 67227748) has the molecular formula C42H44ClN7O7S and a molecular weight of 826.38 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-pyridin-3-yloxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-pyridin-3-yloxybenzamide
• PubChem CID: 67227748
• Molecular Formula: C42H44ClN7O7S
• Molecular Weight: 826.38 g/mol
• Exact Mass: 825.27
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-pyridin-3-yloxybenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccnc1
• InChI: InChI=1S/C42H44ClN7O7S/c43-33-10-8-31(9-11-33)37-7-2-1-5-32(37)30-48-19-21-49(22-20-48)34-12-14-38(41(27-34)57-35-6-3-16-44-29-35)42(51)46-58(54,55)36-13-15-39(40(28-36)50(52)53)45-17-4-18-47-23-25-56-26-24-47/h1-3,5-16,27-29,45H,4,17-26,30H2,(H,46,51)
• InChIKey: VFRSNAQASXNCPC-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 159.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.38
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-pyridin-3-yloxybenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-pyridin-3-yloxybenzamide (CID 67227748) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-pyridin-3-yloxybenzamide.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-pyridin-3-yloxybenzamide is O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccnc1.

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

The InChIKey is VFRSNAQASXNCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClN7O7S/c43-33-10-8-31(9-11-33)37-7-2-1-5-32(37)30-48-19-21-49(22-20-48)34-12-14-38(41(27-34)57-35-6-3-16-44-29-35)42(51)46-58(54,55)36-13-15-39(40(28-36)50(52)53)45-17-4-18-47-23-25-56-26-24-47/h1-3,5-16,27-29,45H,4,17-26,30H2,(H,46,51).

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-pyridin-3-yloxybenzamide has a molecular weight of 826.38 g/mol, XLogP of 6.68, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-pyridin-3-yloxybenzamide is sourced from PubChem (CID 67227748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).