2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide

C22H18Cl5F3N2O3S — CID 122621057

About 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide (PubChem CID 122621057) has the molecular formula C22H18Cl5F3N2O3S and a molecular weight of 624.72 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide
• PubChem CID: 122621057
• Molecular Formula: C22H18Cl5F3N2O3S
• Molecular Weight: 624.72 g/mol
• Exact Mass: 621.94
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide
• SMILES: C[C@H](CS(=O)CC(F)(F)F)NC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C22H18Cl5F3N2O3S/c1-10(8-36(35)9-21(28,29)30)31-19(33)15-7-14(2-3-16(15)25)32-20(34)18-17(22(18,26)27)11-4-12(23)6-13(24)5-11/h2-7,10,17-18H,8-9H2,1H3,(H,31,33)(H,32,34)/t10-,17?,18?,36?/m1/s1
• InChIKey: IAGJBNWCYDWSLY-HKWIBFAISA-N
• XLogP: 6.60
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide (CID 122621057) is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide is C[C@H](CS(=O)CC(F)(F)F)NC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide?

The InChIKey is IAGJBNWCYDWSLY-HKWIBFAISA-N. The full InChI is InChI=1S/C22H18Cl5F3N2O3S/c1-10(8-36(35)9-21(28,29)30)31-19(33)15-7-14(2-3-16(15)25)32-20(34)18-17(22(18,26)27)11-4-12(23)6-13(24)5-11/h2-7,10,17-18H,8-9H2,1H3,(H,31,33)(H,32,34)/t10-,17?,18?,36?/m1/s1.

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide?

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide has a molecular weight of 624.72 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide is sourced from PubChem (CID 122621057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).