3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid

C13H17NO5S — CID 76912727

IUPAC3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
SMILESCOCCS(=O)(=O)NCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-19-8-9-20(17,18)14-10-12-4-2-11(3-5-12)6-7-13(15)16/h2-7,14H,8-10H2,1H3,(H,15,16)
InChIKeyWYVQNGSNUCYLCC-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.85
Rot. Bonds8

About 3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid

3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 76912727) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID76912727
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
SMILESCOCCS(=O)(=O)NCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-19-8-9-20(17,18)14-10-12-4-2-11(3-5-12)6-7-13(15)16/h2-7,14H,8-10H2,1H3,(H,15,16)
InChIKeyWYVQNGSNUCYLCC-UHFFFAOYSA-N
XLogP0.85
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.85
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-[4-[(cyclopropylmethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77052504
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid
CID 76906712
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
(E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid
CID 113374831
3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76994207
N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 107233984
N-[(3,4-dimethoxyphenyl)methyl]-2-methoxyethanesulfonamide
CID 110300105
3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77045144
(E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 114816706
N-[[4-(2-methoxyethoxy)phenyl]methyl]ethanesulfonamide
CID 47372245
(E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
CID 109375013

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid (CID 76912727) is 3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid is COCCS(=O)(=O)NCc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is WYVQNGSNUCYLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-19-8-9-20(17,18)14-10-12-4-2-11(3-5-12)6-7-13(15)16/h2-7,14H,8-10H2,1H3,(H,15,16).
What are the key properties of 3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid?
3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).