2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide

C26H14Cl6F5N3O4S — CID 139571427

About 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide

2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide (PubChem CID 139571427) has the molecular formula C26H14Cl6F5N3O4S and a molecular weight of 772.19 g/mol. Its IUPAC name is 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide
• PubChem CID: 139571427
• Molecular Formula: C26H14Cl6F5N3O4S
• Molecular Weight: 772.19 g/mol
• Exact Mass: 768.88
• IUPAC Name: 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide
• SMILES: O=C(CS(=O)C(F)(F)F)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4cc(Cl)c(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C26H14Cl6F5N3O4S/c27-12-2-1-10(38-24(43)19-18(25(19,31)32)9-5-13(28)20(30)14(29)6-9)7-11(12)23(42)39-16-4-3-15(33)22(21(16)34)40-17(41)8-45(44)26(35,36)37/h1-7,18-19H,8H2,(H,38,43)(H,39,42)(H,40,41)/t18-,19?,45?/m0/s1
• InChIKey: GNQBOHSMIXYTTG-VUOFYQJESA-N
• XLogP: 8.56
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.19
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide?

The IUPAC name of 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide (CID 139571427) is 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide?

The canonical SMILES for 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide is O=C(CS(=O)C(F)(F)F)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4cc(Cl)c(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide?

The InChIKey is GNQBOHSMIXYTTG-VUOFYQJESA-N. The full InChI is InChI=1S/C26H14Cl6F5N3O4S/c27-12-2-1-10(38-24(43)19-18(25(19,31)32)9-5-13(28)20(30)14(29)6-9)7-11(12)23(42)39-16-4-3-15(33)22(21(16)34)40-17(41)8-45(44)26(35,36)37/h1-7,18-19H,8H2,(H,38,43)(H,39,42)(H,40,41)/t18-,19?,45?/m0/s1.

What are the key properties of 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide?

2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide has a molecular weight of 772.19 g/mol, XLogP of 8.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 139571427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).