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

C17H16ClNO6S — CID 2086851

IUPAC(E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Cl)c1OC
InChIInChI=1S/C17H16ClNO6S/c1-24-14-9-11(7-8-16(20)21)10-15(17(14)25-2)26(22,23)19-13-6-4-3-5-12(13)18/h3-10,19H,1-2H3,(H,20,21)/b8-7+
InChIKeySPTKVKMXVHFIIC-BQYQJAHWSA-N
MW397.84 g/mol
LogP3.26
Rot. Bonds7

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

(E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 2086851) has the molecular formula C17H16ClNO6S and a molecular weight of 397.84 g/mol. Its IUPAC name is (E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID2086851
Molecular FormulaC17H16ClNO6S
Molecular Weight397.84 g/mol
Exact Mass397.04
IUPAC Name(E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Cl)c1OC
InChIInChI=1S/C17H16ClNO6S/c1-24-14-9-11(7-8-16(20)21)10-15(17(14)25-2)26(22,23)19-13-6-4-3-5-12(13)18/h3-10,19H,1-2H3,(H,20,21)/b8-7+
InChIKeySPTKVKMXVHFIIC-BQYQJAHWSA-N
XLogP3.26
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.26
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 (E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 2086851) is (E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Cl)c1OC.
What is the InChIKey of (E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is SPTKVKMXVHFIIC-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16ClNO6S/c1-24-14-9-11(7-8-16(20)21)10-15(17(14)25-2)26(22,23)19-13-6-4-3-5-12(13)18/h3-10,19H,1-2H3,(H,20,21)/b8-7+.
What are the key properties of (E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 397.84 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 2086851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).