ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate

C24H26F3NO7S — CID 46102503

IUPACethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(OC)c(OC)c1)C1C=CC(NS(=O)(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C24H26F3NO7S/c1-4-34-23(29)22(16-10-12-18(32-2)20(14-16)33-3)15-9-11-17(13-15)28-36(30,31)21-8-6-5-7-19(21)35-24(25,26)27/h5-12,14-15,17,22,28H,4,13H2,1-3H3
InChIKeyWBWFWDQLXRVUDW-UHFFFAOYSA-N
MW529.53 g/mol
LogP4.17
Rot. Bonds10

About ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate

ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate (PubChem CID 46102503) has the molecular formula C24H26F3NO7S and a molecular weight of 529.53 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate
PubChem CID46102503
Molecular FormulaC24H26F3NO7S
Molecular Weight529.53 g/mol
Exact Mass529.14
IUPAC Nameethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(OC)c(OC)c1)C1C=CC(NS(=O)(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C24H26F3NO7S/c1-4-34-23(29)22(16-10-12-18(32-2)20(14-16)33-3)15-9-11-17(13-15)28-36(30,31)21-8-6-5-7-19(21)35-24(25,26)27/h5-12,14-15,17,22,28H,4,13H2,1-3H3
InChIKeyWBWFWDQLXRVUDW-UHFFFAOYSA-N
XLogP4.17
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 46082530
ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 92761836
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 165341174
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 99979776
ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 93299979
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102376
ethyl 2-phenyl-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 3840083
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92767350
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712
ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
CID 46102375
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92762035
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate (CID 46102503) is ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate is CCOC(=O)C(c1ccc(OC)c(OC)c1)C1C=CC(NS(=O)(=O)c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate?
The InChIKey is WBWFWDQLXRVUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO7S/c1-4-34-23(29)22(16-10-12-18(32-2)20(14-16)33-3)15-9-11-17(13-15)28-36(30,31)21-8-6-5-7-19(21)35-24(25,26)27/h5-12,14-15,17,22,28H,4,13H2,1-3H3.
What are the key properties of ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate?
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate has a molecular weight of 529.53 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 46102503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).