5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide

C24H17Cl4FN2O4S — CID 122619201

About 5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide

5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide (PubChem CID 122619201) has the molecular formula C24H17Cl4FN2O4S and a molecular weight of 590.29 g/mol. Its IUPAC name is 5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide
• PubChem CID: 122619201
• Molecular Formula: C24H17Cl4FN2O4S
• Molecular Weight: 590.29 g/mol
• Exact Mass: 587.96
• IUPAC Name: 5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide
• SMILES: CS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)cc1C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C24H17Cl4FN2O4S/c1-36(34,35)19-7-6-17(11-18(19)22(32)30-16-4-2-15(29)3-5-16)31-23(33)21-20(24(21,27)28)12-8-13(25)10-14(26)9-12/h2-11,20-21H,1H3,(H,30,32)(H,31,33)/t20-,21+/m1/s1
• InChIKey: JEAKCKPQWGCNRZ-RTWAWAEBSA-N
• XLogP: 6.31
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.29
LogP ≤ 5	6.31
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 5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide?

The IUPAC name of 5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide (CID 122619201) is 5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide.

What is the SMILES notation for 5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide?

The canonical SMILES for 5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)cc1C(=O)Nc1ccc(F)cc1.

What is the InChIKey of 5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide?

The InChIKey is JEAKCKPQWGCNRZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H17Cl4FN2O4S/c1-36(34,35)19-7-6-17(11-18(19)22(32)30-16-4-2-15(29)3-5-16)31-23(33)21-20(24(21,27)28)12-8-13(25)10-14(26)9-12/h2-11,20-21H,1H3,(H,30,32)(H,31,33)/t20-,21+/m1/s1.

What are the key properties of 5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide?

5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide has a molecular weight of 590.29 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylsulfonylbenzamide is sourced from PubChem (CID 122619201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).