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

C17H16FNO6S — CID 2086863

IUPAC(E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
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)/b8-3+
InChIKeyXCYILRSHCKZUNM-FPYGCLRLSA-N
MW381.38 g/mol
LogP2.74
Rot. Bonds7

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

(E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 2086863) has the molecular formula C17H16FNO6S and a molecular weight of 381.38 g/mol. Its IUPAC name is (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID2086863
Molecular FormulaC17H16FNO6S
Molecular Weight381.38 g/mol
Exact Mass381.07
IUPAC Name(E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
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)/b8-3+
InChIKeyXCYILRSHCKZUNM-FPYGCLRLSA-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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Related Compounds

(2E)-3-(3-(2,3-dihydro-1H-indole-1-sulfonyl)-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 1042485
(E)-3-[3,4-dimethoxy-5-[(2-phenoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2086953
(E)-3-[3,4-dimethoxy-5-[(3-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2104779
(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2527080
(E)-3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 1542408
(E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2086851
(E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2445653
(E)-3-[3-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2482078
(E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 6111605
(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 6216488
(2E)-3-[3,4-Dimethoxy-5-[[[2-(methylthio)phenyl]amino]sulfonyl]phenyl]-2-propenoic acid
CID 2104470
2-[(4,5-Dimethoxy-2-methylphenyl)sulfonylamino]-6-fluorobenzoic acid
CID 56809056

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 2086863) is (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid 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-enoic acid?
The InChIKey is XCYILRSHCKZUNM-FPYGCLRLSA-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)/b8-3+.
What are the key properties of (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-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 (E)-3-[3-[(4-fluorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 2086863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).