3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

C17H16FNO6S — CID 3927120

IUPAC3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=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)
InChIKeyXCYILRSHCKZUNM-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.74
Rot. Bonds7

About 3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 3927120) has the molecular formula C17H16FNO6S and a molecular weight of 381.38 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID3927120
Molecular FormulaC17H16FNO6S
Molecular Weight381.38 g/mol
Exact Mass381.07
IUPAC Name3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=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)
InChIKeyXCYILRSHCKZUNM-UHFFFAOYSA-N
XLogP2.74
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 3927120) is 3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(S(=O)(=O)Nc2ccc(F)cc2)c1OC.
What is the InChIKey of 3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is XCYILRSHCKZUNM-UHFFFAOYSA-N. 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).
What are the key properties of 3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 381.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 3927120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).