2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid

C12H12FNO4S — CID 79274784

IUPAC2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C12H12FNO4S/c1-3-6-14(8-12(15)16)19(17,18)11-7-9(2)4-5-10(11)13/h1,4-5,7H,6,8H2,2H3,(H,15,16)
InChIKeyAMMAKTOTWZWWCQ-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.84
Rot. Bonds5

About 2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid

2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid (PubChem CID 79274784) has the molecular formula C12H12FNO4S and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
PubChem CID79274784
Molecular FormulaC12H12FNO4S
Molecular Weight285.30 g/mol
Exact Mass285.05
IUPAC Name2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C12H12FNO4S/c1-3-6-14(8-12(15)16)19(17,18)11-7-9(2)4-5-10(11)13/h1,4-5,7H,6,8H2,2H3,(H,15,16)
InChIKeyAMMAKTOTWZWWCQ-UHFFFAOYSA-N
XLogP0.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.84
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-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274786
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
N-ethyl-2-fluoro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide
CID 115755454
3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid
CID 62826714
2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid
CID 54900564
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-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid
CID 61012923
2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide
CID 115754678

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid (CID 79274784) is 2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)S(=O)(=O)c1cc(C)ccc1F.
What is the InChIKey of 2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
The InChIKey is AMMAKTOTWZWWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4S/c1-3-6-14(8-12(15)16)19(17,18)11-7-9(2)4-5-10(11)13/h1,4-5,7H,6,8H2,2H3,(H,15,16).
What are the key properties of 2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid?
2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid has a molecular weight of 285.30 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).