(E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid

C21H22F3NO8S — CID 2527014

IUPAC(E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(/C=C/C(=O)O)cc(OC)c1OC
InChIInChI=1S/C21H22F3NO8S/c1-30-8-9-33-16-6-5-14(21(22,23)24)12-15(16)25-34(28,29)18-11-13(4-7-19(26)27)10-17(31-2)20(18)32-3/h4-7,10-12,25H,8-9H2,1-3H3,(H,26,27)/b7-4+
InChIKeyVGWRGBOUOPTZSG-QPJJXVBHSA-N
MW505.47 g/mol
LogP3.65
Rot. Bonds11

About (E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 2527014) has the molecular formula C21H22F3NO8S and a molecular weight of 505.47 g/mol. Its IUPAC name is (E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID2527014
Molecular FormulaC21H22F3NO8S
Molecular Weight505.47 g/mol
Exact Mass505.10
IUPAC Name(E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(/C=C/C(=O)O)cc(OC)c1OC
InChIInChI=1S/C21H22F3NO8S/c1-30-8-9-33-16-6-5-14(21(22,23)24)12-15(16)25-34(28,29)18-11-13(4-7-19(26)27)10-17(31-2)20(18)32-3/h4-7,10-12,25H,8-9H2,1-3H3,(H,26,27)/b7-4+
InChIKeyVGWRGBOUOPTZSG-QPJJXVBHSA-N
XLogP3.65
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid (CID 2527014) is (E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid is COCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(/C=C/C(=O)O)cc(OC)c1OC.
What is the InChIKey of (E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is VGWRGBOUOPTZSG-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H22F3NO8S/c1-30-8-9-33-16-6-5-14(21(22,23)24)12-15(16)25-34(28,29)18-11-13(4-7-19(26)27)10-17(31-2)20(18)32-3/h4-7,10-12,25H,8-9H2,1-3H3,(H,26,27)/b7-4+.
What are the key properties of (E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 505.47 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-dimethoxy-5-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2527014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).