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

C31H29N3O6S — CID 68510130

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

N-[4-[2-(morpholine-4-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide (PubChem CID 68510130) has the molecular formula C31H29N3O6S and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[4-[2-(morpholine-4-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(morpholine-4-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide
• PubChem CID: 68510130
• Molecular Formula: C31H29N3O6S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.18
• IUPAC Name: N-[4-[2-(morpholine-4-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(CC(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)cc1)c1ccccc1
• InChI: InChI=1S/C31H29N3O6S/c35-29(24-7-2-1-3-8-24)32-26-13-10-22(11-14-26)20-28(31(37)34-16-18-40-19-17-34)30(36)33-41(38,39)27-15-12-23-6-4-5-9-25(23)21-27/h1-15,21,28H,16-20H2,(H,32,35)(H,33,36)
• InChIKey: VJINUFPGGYBWHL-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	3.61
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-(morpholine-4-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide?

The IUPAC name of N-[4-[2-(morpholine-4-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide (CID 68510130) is N-[4-[2-(morpholine-4-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide.

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

The canonical SMILES for N-[4-[2-(morpholine-4-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide is O=C(Nc1ccc(CC(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)cc1)c1ccccc1.

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

The InChIKey is VJINUFPGGYBWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6S/c35-29(24-7-2-1-3-8-24)32-26-13-10-22(11-14-26)20-28(31(37)34-16-18-40-19-17-34)30(36)33-41(38,39)27-15-12-23-6-4-5-9-25(23)21-27/h1-15,21,28H,16-20H2,(H,32,35)(H,33,36).

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

N-[4-[2-(morpholine-4-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide has a molecular weight of 571.66 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(morpholine-4-carbonyl)-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]phenyl]benzamide is sourced from PubChem (CID 68510130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).