N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C30H29F3N4O3S — CID 3128302

About N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 3128302) has the molecular formula C30H29F3N4O3S and a molecular weight of 582.65 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 3128302
• Molecular Formula: C30H29F3N4O3S
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.19
• IUPAC Name: N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
• SMILES: Cc1ccc(N(CC(=O)NN=Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C30H29F3N4O3S/c1-20-9-13-25(14-10-20)36(41(39,40)26-15-11-21(2)12-16-26)19-29(38)35-34-18-24-17-22(3)37(23(24)4)28-8-6-5-7-27(28)30(31,32)33/h5-18H,19H2,1-4H3,(H,35,38)
• InChIKey: ARCRTXUKRXLWCQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	6.08
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 N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 3128302) is N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(N(CC(=O)NN=Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?

The InChIKey is ARCRTXUKRXLWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3S/c1-20-9-13-25(14-10-20)36(41(39,40)26-15-11-21(2)12-16-26)19-29(38)35-34-18-24-17-22(3)37(23(24)4)28-8-6-5-7-27(28)30(31,32)33/h5-18H,19H2,1-4H3,(H,35,38).

What are the key properties of N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?

N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 582.65 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 3128302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).