2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid

C11H13NO4S — CID 66674641

IUPAC2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCNS(=O)(=O)c1ccccc1C=C(C)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-8(11(13)14)7-9-5-3-4-6-10(9)17(15,16)12-2/h3-7,12H,1-2H3,(H,13,14)
InChIKeyQZKSHMYXXPHSHJ-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.08
Rot. Bonds4

About 2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid

2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 66674641) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID66674641
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCNS(=O)(=O)c1ccccc1C=C(C)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-8(11(13)14)7-9-5-3-4-6-10(9)17(15,16)12-2/h3-7,12H,1-2H3,(H,13,14)
InChIKeyQZKSHMYXXPHSHJ-UHFFFAOYSA-N
XLogP1.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-formylphenyl)-2-methylprop-2-enoic acid
CID 54486948
2-acetyl-N-methylbenzenesulfonamide
CID 130548930
[2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane
CID 156805282
(E)-3-(2-ethylphenyl)-2-methylprop-2-enoic acid
CID 19101070
(E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid
CID 170872977
2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid
CID 66674640
2-bromo-N-methylbenzenesulfonamide
CID 850141
3-(2-formyl-6-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 88526652
3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid
CID 56992584
3-[2-(methoxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 79725443
(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid
CID 22062621
2-methyl-3-(2-prop-2-enylphenyl)prop-2-enoic acid
CID 67283763

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid (CID 66674641) is 2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid is CNS(=O)(=O)c1ccccc1C=C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is QZKSHMYXXPHSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8(11(13)14)7-9-5-3-4-6-10(9)17(15,16)12-2/h3-7,12H,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid?
2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 66674641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).