(E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate

C17H15FNO6S- — CID 2086862

IUPAC(E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2ccc(F)cc2)c1OC
InChIInChI=1S/C17H16FNO6S/c1-24-14-9-11(3-8-16(20)21)10-15(17(14)25-2)26(22,23)19-13-6-4-12(18)5-7-13/h3-10,19H,1-2H3,(H,20,21)/p-1/b8-3+
InChIKeyXCYILRSHCKZUNM-FPYGCLRLSA-M
MW380.37 g/mol
LogP1.41
Rot. Bonds7

About (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate

(E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate (PubChem CID 2086862) has the molecular formula C17H15FNO6S- and a molecular weight of 380.37 g/mol. Its IUPAC name is (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
PubChem CID2086862
Molecular FormulaC17H15FNO6S-
Molecular Weight380.37 g/mol
Exact Mass380.06
IUPAC Name(E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2ccc(F)cc2)c1OC
InChIInChI=1S/C17H16FNO6S/c1-24-14-9-11(3-8-16(20)21)10-15(17(14)25-2)26(22,23)19-13-6-4-12(18)5-7-13/h3-10,19H,1-2H3,(H,20,21)/p-1/b8-3+
InChIKeyXCYILRSHCKZUNM-FPYGCLRLSA-M
XLogP1.41
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate (CID 2086862) is (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2ccc(F)cc2)c1OC.
What is the InChIKey of (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate?
The InChIKey is XCYILRSHCKZUNM-FPYGCLRLSA-M. The full InChI is InChI=1S/C17H16FNO6S/c1-24-14-9-11(3-8-16(20)21)10-15(17(14)25-2)26(22,23)19-13-6-4-12(18)5-7-13/h3-10,19H,1-2H3,(H,20,21)/p-1/b8-3+.
What are the key properties of (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate?
(E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate has a molecular weight of 380.37 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 2086862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).