2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid

C14H17NO4S — CID 79274625

IUPAC2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H17NO4S/c1-4-9-15(10-14(16)17)20(18,19)13-7-5-12(6-8-13)11(2)3/h1,5-8,11H,9-10H2,2-3H3,(H,16,17)
InChIKeyWKSIFIVJAPXCSH-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.52
Rot. Bonds6

About 2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid

2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid (PubChem CID 79274625) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
PubChem CID79274625
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H17NO4S/c1-4-9-15(10-14(16)17)20(18,19)13-7-5-12(6-8-13)11(2)3/h1,5-8,11H,9-10H2,2-3H3,(H,16,17)
InChIKeyWKSIFIVJAPXCSH-UHFFFAOYSA-N
XLogP1.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.52
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-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272293
2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79273818
2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid
CID 60828470
2-[(4-butan-2-ylphenyl)sulfonyl-propylamino]acetic acid
CID 61007380
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272902
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727
2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274786
3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 60830015
2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274784
2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274452
N-(2-hydroxypropyl)-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 55060830
2-[[4-(1-aminoethyl)phenyl]sulfonyl-(2-amino-2-oxoethyl)amino]acetamide
CID 62923333

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid (CID 79274625) is 2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The InChIKey is WKSIFIVJAPXCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-4-9-15(10-14(16)17)20(18,19)13-7-5-12(6-8-13)11(2)3/h1,5-8,11H,9-10H2,2-3H3,(H,16,17).
What are the key properties of 2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid has a molecular weight of 295.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).