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

C18H19NO6S2 — CID 2104470

IUPAC(E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2SC)c1OC
InChIInChI=1S/C18H19NO6S2/c1-24-14-10-12(8-9-17(20)21)11-16(18(14)25-2)27(22,23)19-13-6-4-5-7-15(13)26-3/h4-11,19H,1-3H3,(H,20,21)/b9-8+
InChIKeyVLABWFJVVSVQAG-CMDGGOBGSA-N
MW409.49 g/mol
LogP3.32
Rot. Bonds8

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

(E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 2104470) has the molecular formula C18H19NO6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID2104470
Molecular FormulaC18H19NO6S2
Molecular Weight409.49 g/mol
Exact Mass409.07
IUPAC Name(E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2SC)c1OC
InChIInChI=1S/C18H19NO6S2/c1-24-14-10-12(8-9-17(20)21)11-16(18(14)25-2)27(22,23)19-13-6-4-5-7-15(13)26-3/h4-11,19H,1-3H3,(H,20,21)/b9-8+
InChIKeyVLABWFJVVSVQAG-CMDGGOBGSA-N
XLogP3.32
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
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-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 2104470) is (E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2SC)c1OC.
What is the InChIKey of (E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is VLABWFJVVSVQAG-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19NO6S2/c1-24-14-10-12(8-9-17(20)21)11-16(18(14)25-2)27(22,23)19-13-6-4-5-7-15(13)26-3/h4-11,19H,1-3H3,(H,20,21)/b9-8+.
What are the key properties of (E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 409.49 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-dimethoxy-5-[(2-methylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2104470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).