3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

C26H26N6O5S2 — CID 121041850

About 3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 121041850) has the molecular formula C26H26N6O5S2 and a molecular weight of 566.67 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 121041850
• Molecular Formula: C26H26N6O5S2
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.14
• IUPAC Name: 3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• SMILES: O=C(NCCN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)c1cccc(NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C26H26N6O5S2/c33-25(19-5-4-6-20(17-19)29-39(36,37)22-7-2-1-3-8-22)27-11-12-30-13-15-31(16-14-30)26-28-23-10-9-21(32(34)35)18-24(23)38-26/h1-10,17-18,29H,11-16H2,(H,27,33)
• InChIKey: PLWMJBQLYVZWIE-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 137.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (CID 121041850) is 3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is O=C(NCCN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)c1cccc(NS(=O)(=O)c2ccccc2)c1.

What is the InChIKey of 3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is PLWMJBQLYVZWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5S2/c33-25(19-5-4-6-20(17-19)29-39(36,37)22-7-2-1-3-8-22)27-11-12-30-13-15-31(16-14-30)26-28-23-10-9-21(32(34)35)18-24(23)38-26/h1-10,17-18,29H,11-16H2,(H,27,33).

What are the key properties of 3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 566.67 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 121041850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).