2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

C29H26BrF3N4O3S — CID 99655181

About 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 99655181) has the molecular formula C29H26BrF3N4O3S and a molecular weight of 647.52 g/mol. Its IUPAC name is 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 99655181
• Molecular Formula: C29H26BrF3N4O3S
• Molecular Weight: 647.52 g/mol
• Exact Mass: 646.09
• IUPAC Name: 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c(C)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C29H26BrF3N4O3S/c1-20-16-23(21(2)37(20)27-11-7-6-10-26(27)29(31,32)33)17-34-35-28(38)19-36(18-22-8-4-3-5-9-22)41(39,40)25-14-12-24(30)13-15-25/h3-17H,18-19H2,1-2H3,(H,35,38)/b34-17+
• InChIKey: UFTZKOSVVPCRPH-KVAAJVFYSA-N
• XLogP: 6.22
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.52
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (CID 99655181) is 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c(C)n1-c1ccccc1C(F)(F)F.

What is the InChIKey of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is UFTZKOSVVPCRPH-KVAAJVFYSA-N. The full InChI is InChI=1S/C29H26BrF3N4O3S/c1-20-16-23(21(2)37(20)27-11-7-6-10-26(27)29(31,32)33)17-34-35-28(38)19-36(18-22-8-4-3-5-9-22)41(39,40)25-14-12-24(30)13-15-25/h3-17H,18-19H2,1-2H3,(H,35,38)/b34-17+.

What are the key properties of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 647.52 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 99655181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).