2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid

C13H16N2O5S — CID 79264768

IUPAC2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)c(C(N)=O)c1
InChIInChI=1S/C13H16N2O5S/c1-3-6-15(8-12(16)17)21(19,20)10-5-4-9(2)11(7-10)13(14)18/h3-5,7H,1,6,8H2,2H3,(H2,14,18)(H,16,17)
InChIKeyYHBANOOCTNTCLD-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.36
Rot. Bonds7

About 2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid

2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 79264768) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID79264768
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)c(C(N)=O)c1
InChIInChI=1S/C13H16N2O5S/c1-3-6-15(8-12(16)17)21(19,20)10-5-4-9(2)11(7-10)13(14)18/h3-5,7H,1,6,8H2,2H3,(H2,14,18)(H,16,17)
InChIKeyYHBANOOCTNTCLD-UHFFFAOYSA-N
XLogP0.36
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79261866
2-[prop-2-enyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]acetic acid
CID 78915809
5-[2-hydroxypropyl(methyl)sulfamoyl]-2-methylbenzamide
CID 62333140
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264782
2-[(2-fluoro-4,6-dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 166290411
5-[[2-(diethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzamide
CID 34040667
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
N-(3,4-dimethoxyphenyl)-2-[(3,4-dimethylphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 4788074
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
5-[(1-hydroxy-2-methylpropan-2-yl)-methylsulfamoyl]-2-methylbenzamide
CID 115902665
2-methoxy-5-[methyl(prop-2-enyl)sulfamoyl]benzamide
CID 146024512
2-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 142718216

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid (CID 79264768) is 2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)c(C(N)=O)c1.
What is the InChIKey of 2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is YHBANOOCTNTCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-3-6-15(8-12(16)17)21(19,20)10-5-4-9(2)11(7-10)13(14)18/h3-5,7H,1,6,8H2,2H3,(H2,14,18)(H,16,17).
What are the key properties of 2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 312.35 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamoyl-4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79264768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).