(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid

C12H15NO5S — CID 2493141

IUPAC(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C12H15NO5S/c1-13(2)19(16,17)11-8-9(5-7-12(14)15)4-6-10(11)18-3/h4-8H,1-3H3,(H,14,15)/b7-5+
InChIKeyBCKFXBHZZGRKQZ-FNORWQNLSA-N
MW285.32 g/mol
LogP1.04
Rot. Bonds5

About (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 2493141) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
PubChem CID2493141
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C12H15NO5S/c1-13(2)19(16,17)11-8-9(5-7-12(14)15)4-6-10(11)18-3/h4-8H,1-3H3,(H,14,15)/b7-5+
InChIKeyBCKFXBHZZGRKQZ-FNORWQNLSA-N
XLogP1.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Methoxy-3-sulfamoylbenzoic acid
CID 2492699
3-(Dimethylsulfamoyl)-4-methoxybenzoic acid
CID 2492687
4-Methoxy-3-(methylsulfamoyl)benzoic acid
CID 2492720
(2E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 681547
(E)-3-[3-(4-benzylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 1322187
3-(4-Methoxy-3-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}phenyl)acrylic acid
CID 5708114
3-(3-{[(2-Hydroxyethyl)(methyl)amino]sulfonyl}-4,5-dimethoxyphenyl)acrylic acid
CID 737572
3-(Diethylsulfamoyl)-4-methoxybenzoic acid
CID 794499
(E)-3-(4-methoxy-3-((4-methylpiperidin-1-yl)sulfonyl)phenyl)acrylic acid
CID 737341
(2E)-3-[4-Methoxy-3-(pyrrolidin-1-ylsulfonyl)phenyl]acrylic acid
CID 784661
(2E)-3-[4-Methoxy-3-(piperidin-1-ylsulfonyl)phenyl]acrylic acid
CID 805424
(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2554286

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid (CID 2493141) is (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is BCKFXBHZZGRKQZ-FNORWQNLSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-13(2)19(16,17)11-8-9(5-7-12(14)15)4-6-10(11)18-3/h4-8H,1-3H3,(H,14,15)/b7-5+.
What are the key properties of (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 285.32 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 2493141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).