2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide

C26H15Cl4F6N3O4S — CID 155757484

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide (PubChem CID 155757484) has the molecular formula C26H15Cl4F6N3O4S and a molecular weight of 721.29 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide
• PubChem CID: 155757484
• Molecular Formula: C26H15Cl4F6N3O4S
• Molecular Weight: 721.29 g/mol
• Exact Mass: 718.94
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)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)[C@H]3[C@H](c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C26H15Cl4F6N3O4S/c27-13-3-2-11(37-24(42)20-19(25(20,29)30)10-1-4-15(31)14(28)7-10)8-12(13)23(41)38-17-6-5-16(32)22(21(17)33)39-18(40)9-44(43)26(34,35)36/h1-8,19-20H,9H2,(H,37,42)(H,38,41)(H,39,40)/t19-,20+,44?/m0/s1
• InChIKey: SWBSKBROAUXOEB-AZIUPEHLSA-N
• XLogP: 7.40
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.29
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide (CID 155757484) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide?

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)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)[C@H]3[C@H](c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide?

The InChIKey is SWBSKBROAUXOEB-AZIUPEHLSA-N. The full InChI is InChI=1S/C26H15Cl4F6N3O4S/c27-13-3-2-11(37-24(42)20-19(25(20,29)30)10-1-4-15(31)14(28)7-10)8-12(13)23(41)38-17-6-5-16(32)22(21(17)33)39-18(40)9-44(43)26(34,35)36/h1-8,19-20H,9H2,(H,37,42)(H,38,41)(H,39,40)/t19-,20+,44?/m0/s1.

What are the key properties of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide?

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide has a molecular weight of 721.29 g/mol, XLogP of 7.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[[2-(trifluoromethylsulfinyl)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 155757484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).