2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C43H43Cl2N5O7S — CID 67424792

About 2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 67424792) has the molecular formula C43H43Cl2N5O7S and a molecular weight of 844.82 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 67424792
• Molecular Formula: C43H43Cl2N5O7S
• Molecular Weight: 844.82 g/mol
• Exact Mass: 843.23
• IUPAC Name: 2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: CC(c1ccccc1-c1ccc(Cl)cc1)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccccc3Cl)c2)CC1
• InChI: InChI=1S/C43H43Cl2N5O7S/c1-29(35-6-2-3-7-36(35)31-10-12-32(44)13-11-31)48-20-22-49(23-21-48)33-14-16-37(42(26-33)57-41-9-5-4-8-38(41)45)43(51)47-58(54,55)34-15-17-39(40(27-34)50(52)53)46-28-30-18-24-56-25-19-30/h2-17,26-27,29-30,46H,18-25,28H2,1H3,(H,47,51)
• InChIKey: SREBAAOBARFNMD-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 143.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.82
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 67424792) is 2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is CC(c1ccccc1-c1ccc(Cl)cc1)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccccc3Cl)c2)CC1.

What is the InChIKey of 2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is SREBAAOBARFNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43Cl2N5O7S/c1-29(35-6-2-3-7-36(35)31-10-12-32(44)13-11-31)48-20-22-49(23-21-48)33-14-16-37(42(26-33)57-41-9-5-4-8-38(41)45)43(51)47-58(54,55)34-15-17-39(40(27-34)50(52)53)46-28-30-18-24-56-25-19-30/h2-17,26-27,29-30,46H,18-25,28H2,1H3,(H,47,51).

What are the key properties of 2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 844.82 g/mol, XLogP of 9.20, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 67424792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).