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

C26H27ClN6O5S2 — CID 121043874

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

4-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (PubChem CID 121043874) has the molecular formula C26H27ClN6O5S2 and a molecular weight of 603.13 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• PubChem CID: 121043874
• Molecular Formula: C26H27ClN6O5S2
• Molecular Weight: 603.13 g/mol
• Exact Mass: 602.12
• IUPAC Name: 4-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• SMILES: Cl.O=C(NCCN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C26H26N6O5S2.ClH/c33-25(19-6-8-20(9-7-19)29-39(36,37)22-4-2-1-3-5-22)27-12-13-30-14-16-31(17-15-30)26-28-23-11-10-21(32(34)35)18-24(23)38-26;/h1-11,18,29H,12-17H2,(H,27,33);1H
• InChIKey: KDMDVZULQIOPDO-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 137.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.13
LogP ≤ 5	3.98
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 4-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

The IUPAC name of 4-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (CID 121043874) is 4-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

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

The canonical SMILES for 4-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is Cl.O=C(NCCN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1.

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

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

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

4-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride has a molecular weight of 603.13 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is sourced from PubChem (CID 121043874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).