2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid

C12H11F2NO4S — CID 79273859

IUPAC2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid
SMILESC#CCN(CC(=O)O)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H11F2NO4S/c1-2-7-15(8-11(16)17)9-5-3-4-6-10(9)20(18,19)12(13)14/h1,3-6,12H,7-8H2,(H,16,17)
InChIKeyZCJRHCBYBWSGIJ-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.21
Rot. Bonds6

About 2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid

2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid (PubChem CID 79273859) has the molecular formula C12H11F2NO4S and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid
PubChem CID79273859
Molecular FormulaC12H11F2NO4S
Molecular Weight303.29 g/mol
Exact Mass303.04
IUPAC Name2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid
SMILESC#CCN(CC(=O)O)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H11F2NO4S/c1-2-7-15(8-11(16)17)9-5-3-4-6-10(9)20(18,19)12(13)14/h1,3-6,12H,7-8H2,(H,16,17)
InChIKeyZCJRHCBYBWSGIJ-UHFFFAOYSA-N
XLogP1.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid
CID 60830041
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094
N'-(2-aminoethyl)-N'-[2-(difluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 62922768
2-[2-(difluoromethylsulfonyl)-N-methylanilino]-N,N-dimethylacetamide
CID 133282320
2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid
CID 79273233
2-(2-ethylsulfonyl-N-prop-2-enylanilino)acetic acid
CID 79263866
2-[2-(methylsulfamoyl)-N-prop-2-enylanilino]acetic acid
CID 79264806
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
2-[2-ethylsulfonyl-N-(2-methylpropyl)anilino]acetic acid
CID 63064144
2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 104717385
2-[2-(dimethylsulfamoyl)-N-methylanilino]acetic acid
CID 43454434
2-[2-phenylethyl(prop-2-ynyl)amino]acetic acid
CID 79274920

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid?
The IUPAC name of 2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid (CID 79273859) is 2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid.
What is the SMILES notation for 2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid?
The canonical SMILES for 2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid is C#CCN(CC(=O)O)c1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid?
The InChIKey is ZCJRHCBYBWSGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4S/c1-2-7-15(8-11(16)17)9-5-3-4-6-10(9)20(18,19)12(13)14/h1,3-6,12H,7-8H2,(H,16,17).
What are the key properties of 2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid?
2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid has a molecular weight of 303.29 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid is sourced from PubChem (CID 79273859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).