2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide

C23H23Cl3N2O4S — CID 163446379

About 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide

2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide (PubChem CID 163446379) has the molecular formula C23H23Cl3N2O4S and a molecular weight of 529.87 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide
• PubChem CID: 163446379
• Molecular Formula: C23H23Cl3N2O4S
• Molecular Weight: 529.87 g/mol
• Exact Mass: 528.04
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide
• SMILES: Cc1cc(C2C(C(=O)Nc3ccc(Cl)c(C(=O)NC4CS(=O)(=O)C4)c3)C2(Cl)Cl)cc(C)c1C
• InChI: InChI=1S/C23H23Cl3N2O4S/c1-11-6-14(7-12(2)13(11)3)19-20(23(19,25)26)22(30)27-15-4-5-18(24)17(8-15)21(29)28-16-9-33(31,32)10-16/h4-8,16,19-20H,9-10H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: BCWQQSDQPKWSKK-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.87
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
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-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide (CID 163446379) is 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide is Cc1cc(C2C(C(=O)Nc3ccc(Cl)c(C(=O)NC4CS(=O)(=O)C4)c3)C2(Cl)Cl)cc(C)c1C.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide?

The InChIKey is BCWQQSDQPKWSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N2O4S/c1-11-6-14(7-12(2)13(11)3)19-20(23(19,25)26)22(30)27-15-4-5-18(24)17(8-15)21(29)28-16-9-33(31,32)10-16/h4-8,16,19-20H,9-10H2,1-3H3,(H,27,30)(H,28,29).

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide?

2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide has a molecular weight of 529.87 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trimethylphenyl)cyclopropanecarbonyl]amino]-N-(1,1-dioxothietan-3-yl)benzamide is sourced from PubChem (CID 163446379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).