2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

C32H33F3N4O5S — CID 126005766

About 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126005766) has the molecular formula C32H33F3N4O5S and a molecular weight of 642.70 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 126005766
• Molecular Formula: C32H33F3N4O5S
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.21
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1OC
• InChI: InChI=1S/C32H33F3N4O5S/c1-22-18-25(23(2)39(22)28-13-9-8-12-27(28)32(33,34)35)20-36-37-31(40)21-38(17-16-24-10-6-5-7-11-24)45(41,42)26-14-15-29(43-3)30(19-26)44-4/h5-15,18-20H,16-17,21H2,1-4H3,(H,37,40)/b36-20+
• InChIKey: SSWTVNGJIVNEGL-ZSNJKBEMSA-N
• XLogP: 5.51
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (CID 126005766) is 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1OC.

What is the InChIKey of 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is SSWTVNGJIVNEGL-ZSNJKBEMSA-N. The full InChI is InChI=1S/C32H33F3N4O5S/c1-22-18-25(23(2)39(22)28-13-9-8-12-27(28)32(33,34)35)20-36-37-31(40)21-38(17-16-24-10-6-5-7-11-24)45(41,42)26-14-15-29(43-3)30(19-26)44-4/h5-15,18-20H,16-17,21H2,1-4H3,(H,37,40)/b36-20+.

What are the key properties of 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 642.70 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126005766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).