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

C12H15NO4S — CID 46705817

IUPAC2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO4S/c1-3-8-13(9-12(14)15)18(16,17)11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,14,15)
InChIKeyBIUQNVXHUPSYQE-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.26
Rot. Bonds6

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

2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 46705817) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID46705817
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO4S/c1-3-8-13(9-12(14)15)18(16,17)11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,14,15)
InChIKeyBIUQNVXHUPSYQE-UHFFFAOYSA-N
XLogP1.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-((4-Methylphenyl)sulfonyl)glycine
CID 70653
Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic Acid
CID 2329631
3-(Toluene-4-Sulfonyl)-Thiazolidine-2-Carboxylic Acid
CID 3112776
2-(4-Methylbenzenesulfonamido)propanoic acid
CID 362747
2-[Prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
CID 4268030
[(4-Fluoro-benzenesulfonyl)-methyl-amino]-acetic acid
CID 362745
N-(2-phenylethyl)-N-(phenylsulfonyl)glycine
CID 740561
1-[(4-Methylphenyl)sulfonyl]-2-azetidinecarboxylic acid
CID 11834595
Methyl 2-(4-methylphenylsulfonamido)acetate
CID 562880
2-Methyl-2-(4-methylbenzenesulfonamido)propanoic acid
CID 274909
N-(phenylsulfonyl)sarcosine
CID 4379

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid (CID 46705817) is 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is BIUQNVXHUPSYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-8-13(9-12(14)15)18(16,17)11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,14,15).
What are the key properties of 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 269.32 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 46705817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).