N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide

C21H17BrCl3F3N2O3S — CID 87090832

About N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide

N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide (PubChem CID 87090832) has the molecular formula C21H17BrCl3F3N2O3S and a molecular weight of 620.70 g/mol. Its IUPAC name is N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide
• PubChem CID: 87090832
• Molecular Formula: C21H17BrCl3F3N2O3S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 617.92
• IUPAC Name: N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)CC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br
• InChI: InChI=1S/C21H17BrCl3F3N2O3S/c1-34(32,33)9-18(31)29-8-12-3-2-11(4-14(12)22)17-7-20(10-30-17,21(26,27)28)13-5-15(23)19(25)16(24)6-13/h2-6H,7-10H2,1H3,(H,29,31)
• InChIKey: RQKIWHVZCNNRCU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 75.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide?

The IUPAC name of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide (CID 87090832) is N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br.

What is the InChIKey of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide?

The InChIKey is RQKIWHVZCNNRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl3F3N2O3S/c1-34(32,33)9-18(31)29-8-12-3-2-11(4-14(12)22)17-7-20(10-30-17,21(26,27)28)13-5-15(23)19(25)16(24)6-13/h2-6H,7-10H2,1H3,(H,29,31).

What are the key properties of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide?

N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide has a molecular weight of 620.70 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 87090832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).