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

C23H20Cl5F3N2O3S — CID 122621520

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

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(3,3,3-trifluoropropylsulfinyl)propan-2-yl]benzamide (PubChem CID 122621520) has the molecular formula C23H20Cl5F3N2O3S and a molecular weight of 638.75 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(3,3,3-trifluoropropylsulfinyl)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(3,3,3-trifluoropropylsulfinyl)propan-2-yl]benzamide
• PubChem CID: 122621520
• Molecular Formula: C23H20Cl5F3N2O3S
• Molecular Weight: 638.75 g/mol
• Exact Mass: 635.96
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(3,3,3-trifluoropropylsulfinyl)propan-2-yl]benzamide
• SMILES: C[C@H](CS(=O)CCC(F)(F)F)NC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C23H20Cl5F3N2O3S/c1-11(10-37(36)5-4-22(29,30)31)32-20(34)16-9-15(2-3-17(16)26)33-21(35)19-18(23(19,27)28)12-6-13(24)8-14(25)7-12/h2-3,6-9,11,18-19H,4-5,10H2,1H3,(H,32,34)(H,33,35)/t11-,18?,19?,37?/m1/s1
• InChIKey: BQNLGNIOOJQUDX-YIRVAPRVSA-N
• XLogP: 6.99
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	6.99
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-(3,3,3-trifluoropropylsulfinyl)propan-2-yl]benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(3,3,3-trifluoropropylsulfinyl)propan-2-yl]benzamide (CID 122621520) is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(3,3,3-trifluoropropylsulfinyl)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-(3,3,3-trifluoropropylsulfinyl)propan-2-yl]benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(3,3,3-trifluoropropylsulfinyl)propan-2-yl]benzamide is C[C@H](CS(=O)CCC(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-(3,3,3-trifluoropropylsulfinyl)propan-2-yl]benzamide?

The InChIKey is BQNLGNIOOJQUDX-YIRVAPRVSA-N. The full InChI is InChI=1S/C23H20Cl5F3N2O3S/c1-11(10-37(36)5-4-22(29,30)31)32-20(34)16-9-15(2-3-17(16)26)33-21(35)19-18(23(19,27)28)12-6-13(24)8-14(25)7-12/h2-3,6-9,11,18-19H,4-5,10H2,1H3,(H,32,34)(H,33,35)/t11-,18?,19?,37?/m1/s1.

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

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(3,3,3-trifluoropropylsulfinyl)propan-2-yl]benzamide has a molecular weight of 638.75 g/mol, XLogP of 6.99, 9 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-(3,3,3-trifluoropropylsulfinyl)propan-2-yl]benzamide is sourced from PubChem (CID 122621520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).