bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate

C32H27F6NO8S — CID 91366756

IUPACbis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESC=CCOC(=O)C(CC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1)(Cc1ccc(C(F)(F)F)cc1)C(=O)OCC=C
InChIInChI=1S/C32H27F6NO8S/c1-3-17-45-28(41)30(29(42)46-18-4-2,19-21-5-9-23(10-6-21)31(33,34)35)20-27(40)22-7-11-24(12-8-22)39-48(43,44)26-15-13-25(14-16-26)47-32(36,37)38/h3-16,39H,1-2,17-20H2
InChIKeyHHOGBQZUDJMAML-UHFFFAOYSA-N
MW699.62 g/mol
LogP6.67
Rot. Bonds15

About bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate

bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 91366756) has the molecular formula C32H27F6NO8S and a molecular weight of 699.62 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID91366756
Molecular FormulaC32H27F6NO8S
Molecular Weight699.62 g/mol
Exact Mass699.14
IUPAC Namebis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESC=CCOC(=O)C(CC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1)(Cc1ccc(C(F)(F)F)cc1)C(=O)OCC=C
InChIInChI=1S/C32H27F6NO8S/c1-3-17-45-28(41)30(29(42)46-18-4-2,19-21-5-9-23(10-6-21)31(33,34)35)20-27(40)22-7-11-24(12-8-22)39-48(43,44)26-15-13-25(14-16-26)47-32(36,37)38/h3-16,39H,1-2,17-20H2
InChIKeyHHOGBQZUDJMAML-UHFFFAOYSA-N
XLogP6.67
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.62
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) 2-[2-[4-[(4-hydroxyphenyl)sulfonylamino]phenyl]-2-oxoethyl]-2-(pyridin-3-ylmethyl)propanedioate
CID 89301799
N-[4-(hydroxymethyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3675528
4-acetyl-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 2108389
N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11462996
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid
CID 11341124
N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide
CID 158211514
4-[(4-fluorophenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26667215
4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 159129697
N-[(2S)-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide
CID 67419836
4-chloro-N-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 2730887
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 166627714

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate (CID 91366756) is bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate is C=CCOC(=O)C(CC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1)(Cc1ccc(C(F)(F)F)cc1)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is HHOGBQZUDJMAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F6NO8S/c1-3-17-45-28(41)30(29(42)46-18-4-2,19-21-5-9-23(10-6-21)31(33,34)35)20-27(40)22-7-11-24(12-8-22)39-48(43,44)26-15-13-25(14-16-26)47-32(36,37)38/h3-16,39H,1-2,17-20H2.
What are the key properties of bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate?
bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 699.62 g/mol, XLogP of 6.67, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 91366756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).