N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide

C32H35N3O4S — CID 89238910

About N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide

N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide (PubChem CID 89238910) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
• PubChem CID: 89238910
• Molecular Formula: C32H35N3O4S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.23
• IUPAC Name: N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
• SMILES: C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(-c4ccccc4)cc3)cc2)C2(CCC2)C1
• InChI: InChI=1S/C32H35N3O4S/c1-2-30(36)34-28-18-22-35(32(23-28)19-6-20-32)40(38,39)29-15-13-27(14-16-29)31(37)33-21-17-24-9-11-26(12-10-24)25-7-4-3-5-8-25/h2-5,7-16,28H,1,6,17-23H2,(H,33,37)(H,34,36)
• InChIKey: OCXYVJIOBUZOIF-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide?

The IUPAC name of N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide (CID 89238910) is N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide.

What is the SMILES notation for N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide?

The canonical SMILES for N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(-c4ccccc4)cc3)cc2)C2(CCC2)C1.

What is the InChIKey of N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide?

The InChIKey is OCXYVJIOBUZOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4S/c1-2-30(36)34-28-18-22-35(32(23-28)19-6-20-32)40(38,39)29-15-13-27(14-16-29)31(37)33-21-17-24-9-11-26(12-10-24)25-7-4-3-5-8-25/h2-5,7-16,28H,1,6,17-23H2,(H,33,37)(H,34,36).

What are the key properties of N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide?

N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide has a molecular weight of 557.72 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide is sourced from PubChem (CID 89238910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).