(E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid

C12H16N2O4S — CID 83022819

IUPAC(E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(S(=O)(=O)NN(C)C)ccc1/C=C/C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-9-8-11(19(17,18)13-14(2)3)6-4-10(9)5-7-12(15)16/h4-8,13H,1-3H3,(H,15,16)/b7-5+
InChIKeyNMTWTFHLLDZYSE-FNORWQNLSA-N
MW284.34 g/mol
LogP0.85
Rot. Bonds5

About (E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid

(E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid (PubChem CID 83022819) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid
PubChem CID83022819
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(S(=O)(=O)NN(C)C)ccc1/C=C/C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-9-8-11(19(17,18)13-14(2)3)6-4-10(9)5-7-12(15)16/h4-8,13H,1-3H3,(H,15,16)/b7-5+
InChIKeyNMTWTFHLLDZYSE-FNORWQNLSA-N
XLogP0.85
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907956
3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907056
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
CID 82236981
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 76907921
(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55038436
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid
CID 55038915
3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid
CID 76936642
(E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231081

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid (CID 83022819) is (E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid is Cc1cc(S(=O)(=O)NN(C)C)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is NMTWTFHLLDZYSE-FNORWQNLSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9-8-11(19(17,18)13-14(2)3)6-4-10(9)5-7-12(15)16/h4-8,13H,1-3H3,(H,15,16)/b7-5+.
What are the key properties of (E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid?
(E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 83022819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).