2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid

C13H15NO4S — CID 79274786

IUPAC2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H15NO4S/c1-4-7-14(9-13(15)16)19(17,18)12-6-5-10(2)8-11(12)3/h1,5-6,8H,7,9H2,2-3H3,(H,15,16)
InChIKeyHSGFDFRNNVFVMR-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.01
Rot. Bonds5

About 2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid

2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid (PubChem CID 79274786) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
PubChem CID79274786
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C13H15NO4S/c1-4-7-14(9-13(15)16)19(17,18)12-6-5-10(2)8-11(12)3/h1,5-6,8H,7,9H2,2-3H3,(H,15,16)
InChIKeyHSGFDFRNNVFVMR-UHFFFAOYSA-N
XLogP1.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274784
2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid
CID 54900564
N-(cyclopropylmethyl)-2,4-dimethyl-N-prop-2-ynylbenzenesulfonamide
CID 113334751
2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274975
2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274452
2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272293
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272902
2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79273818
2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274625
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62033701
2-[(2-amino-2-oxoethyl)-(2-chloro-4-methylphenyl)sulfonylamino]acetic acid
CID 107435628

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid (CID 79274786) is 2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of 2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The InChIKey is HSGFDFRNNVFVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-4-7-14(9-13(15)16)19(17,18)12-6-5-10(2)8-11(12)3/h1,5-6,8H,7,9H2,2-3H3,(H,15,16).
What are the key properties of 2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid has a molecular weight of 281.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).