N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide

C32H32N4O5S — CID 68507325

About N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide

N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide (PubChem CID 68507325) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide
• PubChem CID: 68507325
• Molecular Formula: C32H32N4O5S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.21
• IUPAC Name: N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide
• SMILES: CN1CCN(C(=O)C(Cc2ccc(NC(=O)c3ccccc3)cc2)C(=O)NS(=O)(=O)c2ccc3ccccc3c2)CC1
• InChI: InChI=1S/C32H32N4O5S/c1-35-17-19-36(20-18-35)32(39)29(21-23-11-14-27(15-12-23)33-30(37)25-8-3-2-4-9-25)31(38)34-42(40,41)28-16-13-24-7-5-6-10-26(24)22-28/h2-16,22,29H,17-21H2,1H3,(H,33,37)(H,34,38)
• InChIKey: VARIBINCCDDUKA-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide?

The IUPAC name of N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide (CID 68507325) is N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide.

What is the SMILES notation for N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide?

The canonical SMILES for N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide is CN1CCN(C(=O)C(Cc2ccc(NC(=O)c3ccccc3)cc2)C(=O)NS(=O)(=O)c2ccc3ccccc3c2)CC1.

What is the InChIKey of N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide?

The InChIKey is VARIBINCCDDUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-35-17-19-36(20-18-35)32(39)29(21-23-11-14-27(15-12-23)33-30(37)25-8-3-2-4-9-25)31(38)34-42(40,41)28-16-13-24-7-5-6-10-26(24)22-28/h2-16,22,29H,17-21H2,1H3,(H,33,37)(H,34,38).

What are the key properties of N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide?

N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide has a molecular weight of 584.70 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-methylpiperazine-1-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide is sourced from PubChem (CID 68507325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).