4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide

C23H23ClN4O6S — CID 57443919

About 4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide

4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide (PubChem CID 57443919) has the molecular formula C23H23ClN4O6S and a molecular weight of 518.98 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide
• PubChem CID: 57443919
• Molecular Formula: C23H23ClN4O6S
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.10
• IUPAC Name: 4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide
• SMILES: O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3cccc([N+](=O)[O-])c3)CC2)o1)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H23ClN4O6S/c24-17-6-4-16(5-7-17)23(29)25-15-21-8-9-22(34-21)35(32,33)27-12-10-18(11-13-27)26-19-2-1-3-20(14-19)28(30)31/h1-9,14,18,26H,10-13,15H2,(H,25,29)
• InChIKey: YQJXSQHEVFPNAC-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 134.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.98
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide?

The IUPAC name of 4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide (CID 57443919) is 4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide.

What is the SMILES notation for 4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide?

The canonical SMILES for 4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3cccc([N+](=O)[O-])c3)CC2)o1)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide?

The InChIKey is YQJXSQHEVFPNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O6S/c24-17-6-4-16(5-7-17)23(29)25-15-21-8-9-22(34-21)35(32,33)27-12-10-18(11-13-27)26-19-2-1-3-20(14-19)28(30)31/h1-9,14,18,26H,10-13,15H2,(H,25,29).

What are the key properties of 4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide?

4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide has a molecular weight of 518.98 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide is sourced from PubChem (CID 57443919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).