N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide

C23H14BrCl3F7N3O2S — CID 140859579

About N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide

N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide (PubChem CID 140859579) has the molecular formula C23H14BrCl3F7N3O2S and a molecular weight of 715.70 g/mol. Its IUPAC name is N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
• PubChem CID: 140859579
• Molecular Formula: C23H14BrCl3F7N3O2S
• Molecular Weight: 715.70 g/mol
• Exact Mass: 712.89
• IUPAC Name: N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
• SMILES: Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@@H](c4cc(Br)cc(S(F)(F)(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C23H14BrCl3F7N3O2S/c24-10-5-9(6-12(7-10)40(30,31,32,33)34)17-18(23(17,26)27)22(39)36-11-1-2-14(25)13(8-11)21(38)37-16-4-3-15(28)20(35)19(16)29/h1-8,17-18H,35H2,(H,36,39)(H,37,38)/t17-,18-/m1/s1
• InChIKey: USBHUTFTAVRFAY-QZTJIDSGSA-N
• XLogP: 9.40
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.70
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?

The IUPAC name of N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide (CID 140859579) is N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide.

What is the SMILES notation for N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?

The canonical SMILES for N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide is Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@@H](c4cc(Br)cc(S(F)(F)(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?

The InChIKey is USBHUTFTAVRFAY-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H14BrCl3F7N3O2S/c24-10-5-9(6-12(7-10)40(30,31,32,33)34)17-18(23(17,26)27)22(39)36-11-1-2-14(25)13(8-11)21(38)37-16-4-3-15(28)20(35)19(16)29/h1-8,17-18H,35H2,(H,36,39)(H,37,38)/t17-,18-/m1/s1.

What are the key properties of N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?

N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide has a molecular weight of 715.70 g/mol, XLogP of 9.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide is sourced from PubChem (CID 140859579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).