(E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid

C11H13NO5S — CID 94231081

IUPAC(E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCNS(=O)(=O)c1ccc(OC)c(/C=C/C(=O)O)c1
InChIInChI=1S/C11H13NO5S/c1-12-18(15,16)9-4-5-10(17-2)8(7-9)3-6-11(13)14/h3-7,12H,1-2H3,(H,13,14)/b6-3+
InChIKeyVKKQYYKRFMQLRI-ZZXKWVIFSA-N
MW271.29 g/mol
LogP0.70
Rot. Bonds5

About (E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 94231081) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is (E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID94231081
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name(E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCNS(=O)(=O)c1ccc(OC)c(/C=C/C(=O)O)c1
InChIInChI=1S/C11H13NO5S/c1-12-18(15,16)9-4-5-10(17-2)8(7-9)3-6-11(13)14/h3-7,12H,1-2H3,(H,13,14)/b6-3+
InChIKeyVKKQYYKRFMQLRI-ZZXKWVIFSA-N
XLogP0.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76907934
3-(2-methoxy-5-methylsulfonylphenyl)-1-phenylprop-2-en-1-one
CID 54356724
3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019607
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60823493
(E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170500047
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506
1-[2-methoxy-5-(methylsulfamoyl)phenyl]ethyl acetate
CID 54170408
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid (CID 94231081) is (E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid is CNS(=O)(=O)c1ccc(OC)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is VKKQYYKRFMQLRI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-12-18(15,16)9-4-5-10(17-2)8(7-9)3-6-11(13)14/h3-7,12H,1-2H3,(H,13,14)/b6-3+.
What are the key properties of (E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 271.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 94231081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).