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

C24H26N4O6S2 — CID 57443884

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

3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 57443884) has the molecular formula C24H26N4O6S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• PubChem CID: 57443884
• Molecular Formula: C24H26N4O6S2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.13
• IUPAC Name: 3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• SMILES: COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4cccc([N+](=O)[O-])c4)CC3)s2)c1
• InChI: InChI=1S/C24H26N4O6S2/c1-34-21-7-2-4-17(14-21)24(29)25-16-22-8-9-23(35-22)36(32,33)27-12-10-18(11-13-27)26-19-5-3-6-20(15-19)28(30)31/h2-9,14-15,18,26H,10-13,16H2,1H3,(H,25,29)
• InChIKey: PVGNZTSNAGJCPB-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
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 3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The IUPAC name of 3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 57443884) is 3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

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

The canonical SMILES for 3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is COc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCC(Nc4cccc([N+](=O)[O-])c4)CC3)s2)c1.

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

The InChIKey is PVGNZTSNAGJCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S2/c1-34-21-7-2-4-17(14-21)24(29)25-16-22-8-9-23(35-22)36(32,33)27-12-10-18(11-13-27)26-19-5-3-6-20(15-19)28(30)31/h2-9,14-15,18,26H,10-13,16H2,1H3,(H,25,29).

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

3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 530.63 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 57443884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).