3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C27H22Cl3F3N4O6S2 — CID 57228829

About 3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 57228829) has the molecular formula C27H22Cl3F3N4O6S2 and a molecular weight of 725.98 g/mol. Its IUPAC name is 3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 57228829
• Molecular Formula: C27H22Cl3F3N4O6S2
• Molecular Weight: 725.98 g/mol
• Exact Mass: 724.00
• IUPAC Name: 3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• SMILES: CN1C(=O)C(=NC(N(c2ccccc2S(C)(=O)=O)c2ccccc2S(C)(=O)=O)C(Cl)(Cl)Cl)N(c2cccc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C27H22Cl3F3N4O6S2/c1-35-23(38)22(36(25(35)39)17-10-8-9-16(15-17)27(31,32)33)34-24(26(28,29)30)37(18-11-4-6-13-20(18)44(2,40)41)19-12-5-7-14-21(19)45(3,42)43/h4-15,24H,1-3H3
• InChIKey: STKDWNYRDIWBCF-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 124.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.98
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of 3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 57228829) is 3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CN1C(=O)C(=NC(N(c2ccccc2S(C)(=O)=O)c2ccccc2S(C)(=O)=O)C(Cl)(Cl)Cl)N(c2cccc(C(F)(F)F)c2)C1=O.

What is the InChIKey of 3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

The InChIKey is STKDWNYRDIWBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl3F3N4O6S2/c1-35-23(38)22(36(25(35)39)17-10-8-9-16(15-17)27(31,32)33)34-24(26(28,29)30)37(18-11-4-6-13-20(18)44(2,40)41)19-12-5-7-14-21(19)45(3,42)43/h4-15,24H,1-3H3.

What are the key properties of 3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?

3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 725.98 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[2,2,2-trichloro-1-(2-methylsulfonyl-N-(2-methylsulfonylphenyl)anilino)ethyl]imino-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 57228829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).