2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C21H18Cl5NO4S — CID 157067730

About 2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 157067730) has the molecular formula C21H18Cl5NO4S and a molecular weight of 557.71 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 157067730
• Molecular Formula: C21H18Cl5NO4S
• Molecular Weight: 557.71 g/mol
• Exact Mass: 554.94
• IUPAC Name: 2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: CS(=O)(=O)CCCC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C21H18Cl5NO4S/c1-32(30,31)6-2-3-17(28)15-10-14(4-5-16(15)24)27-20(29)19-18(21(19,25)26)11-7-12(22)9-13(23)8-11/h4-5,7-10,18-19H,2-3,6H2,1H3,(H,27,29)
• InChIKey: WJAMAUHEHSACMP-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 80.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
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 2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 157067730) is 2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is CS(=O)(=O)CCCC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is WJAMAUHEHSACMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl5NO4S/c1-32(30,31)6-2-3-17(28)15-10-14(4-5-16(15)24)27-20(29)19-18(21(19,25)26)11-7-12(22)9-13(23)8-11/h4-5,7-10,18-19H,2-3,6H2,1H3,(H,27,29).

What are the key properties of 2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 557.71 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[4-chloro-3-(4-methylsulfonylbutanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157067730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).