methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate

C22H19ClF3NO3S — CID 46102415

IUPACmethyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C(c1ccc(F)cc1Cl)C1C=CC(NC(=O)c2ccccc2SC(F)F)C1
InChIInChI=1S/C22H19ClF3NO3S/c1-30-21(29)19(15-9-7-13(24)11-17(15)23)12-6-8-14(10-12)27-20(28)16-4-2-3-5-18(16)31-22(25)26/h2-9,11-12,14,19,22H,10H2,1H3,(H,27,28)
InChIKeyGBRPFVYLONOIQW-UHFFFAOYSA-N
MW469.91 g/mol
LogP5.43
Rot. Bonds7

About methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate

methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate (PubChem CID 46102415) has the molecular formula C22H19ClF3NO3S and a molecular weight of 469.91 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
PubChem CID46102415
Molecular FormulaC22H19ClF3NO3S
Molecular Weight469.91 g/mol
Exact Mass469.07
IUPAC Namemethyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C(c1ccc(F)cc1Cl)C1C=CC(NC(=O)c2ccccc2SC(F)F)C1
InChIInChI=1S/C22H19ClF3NO3S/c1-30-21(29)19(15-9-7-13(24)11-17(15)23)12-6-8-14(10-12)27-20(28)16-4-2-3-5-18(16)31-22(25)26/h2-9,11-12,14,19,22H,10H2,1H3,(H,27,28)
InChIKeyGBRPFVYLONOIQW-UHFFFAOYSA-N
XLogP5.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.91
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate (CID 46102415) is methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate is COC(=O)C(c1ccc(F)cc1Cl)C1C=CC(NC(=O)c2ccccc2SC(F)F)C1.
What is the InChIKey of methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is GBRPFVYLONOIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO3S/c1-30-21(29)19(15-9-7-13(24)11-17(15)23)12-6-8-14(10-12)27-20(28)16-4-2-3-5-18(16)31-22(25)26/h2-9,11-12,14,19,22H,10H2,1H3,(H,27,28).
What are the key properties of methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 469.91 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-4-fluorophenyl)-2-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 46102415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).