N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide

C26H27N3O4S — CID 55880873

About N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide

N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide (PubChem CID 55880873) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide.

Molecular Properties

• Compound Name: N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide
• PubChem CID: 55880873
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide
• SMILES: CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCOc2ccccc2-c2ccccc2)c1
• InChI: InChI=1S/C26H27N3O4S/c1-29-17-8-15-25(29)28-34(31,32)22-12-7-11-21(19-22)27-26(30)16-18-33-24-14-6-5-13-23(24)20-9-3-2-4-10-20/h2-7,9-14,19H,8,15-18H2,1H3,(H,27,30)/b28-25+
• InChIKey: QVPFQRJBXLNIAO-AZPGRJICSA-N
• XLogP: 4.57
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide?

The IUPAC name of N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide (CID 55880873) is N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide.

What is the SMILES notation for N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide?

The canonical SMILES for N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide is CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCOc2ccccc2-c2ccccc2)c1.

What is the InChIKey of N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide?

The InChIKey is QVPFQRJBXLNIAO-AZPGRJICSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-29-17-8-15-25(29)28-34(31,32)22-12-7-11-21(19-22)27-26(30)16-18-33-24-14-6-5-13-23(24)20-9-3-2-4-10-20/h2-7,9-14,19H,8,15-18H2,1H3,(H,27,30)/b28-25+.

What are the key properties of N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide?

N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide has a molecular weight of 477.59 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide is sourced from PubChem (CID 55880873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).