[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C33H29ClN4O7S — CID 99710870

About [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 99710870) has the molecular formula C33H29ClN4O7S and a molecular weight of 661.14 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 99710870
• Molecular Formula: C33H29ClN4O7S
• Molecular Weight: 661.14 g/mol
• Exact Mass: 660.14
• IUPAC Name: [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1c2c(nc3ccccc13)/C(=C\c1cccc([N+](=O)[O-])c1)CCC2
• InChI: InChI=1S/C33H29ClN4O7S/c34-24-11-13-26(14-12-24)46(43,44)37-17-15-36(16-18-37)30(39)21-45-33(40)31-27-8-1-2-10-29(27)35-32-23(6-4-9-28(31)32)19-22-5-3-7-25(20-22)38(41)42/h1-3,5,7-8,10-14,19-20H,4,6,9,15-18,21H2/b23-19-
• InChIKey: SZHNRARFPYGVAR-NMWGTECJSA-N
• XLogP: 5.36
• TPSA: 140.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.14
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 99710870) is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1c2c(nc3ccccc13)/C(=C\c1cccc([N+](=O)[O-])c1)CCC2.

What is the InChIKey of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is SZHNRARFPYGVAR-NMWGTECJSA-N. The full InChI is InChI=1S/C33H29ClN4O7S/c34-24-11-13-26(14-12-24)46(43,44)37-17-15-36(16-18-37)30(39)21-45-33(40)31-27-8-1-2-10-29(27)35-32-23(6-4-9-28(31)32)19-22-5-3-7-25(20-22)38(41)42/h1-3,5,7-8,10-14,19-20H,4,6,9,15-18,21H2/b23-19-.

What are the key properties of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 661.14 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (4Z)-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 99710870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).