methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate

C12H12FNO5S — CID 60824282

IUPACmethyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C12H12FNO5S/c1-19-12(16)8-14-20(17,18)11-5-4-10(13)7-9(11)3-2-6-15/h4-5,7,14-15H,6,8H2,1H3
InChIKeyCBXYSEHLEAYYSS-UHFFFAOYSA-N
MW301.30 g/mol
LogP-0.38
Rot. Bonds4

About methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate

methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate (PubChem CID 60824282) has the molecular formula C12H12FNO5S and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
PubChem CID60824282
Molecular FormulaC12H12FNO5S
Molecular Weight301.30 g/mol
Exact Mass301.04
IUPAC Namemethyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C12H12FNO5S/c1-19-12(16)8-14-20(17,18)11-5-4-10(13)7-9(11)3-2-6-15/h4-5,7,14-15H,6,8H2,1H3
InChIKeyCBXYSEHLEAYYSS-UHFFFAOYSA-N
XLogP-0.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104764998
methyl 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 116528933
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]acetamide
CID 60843766
methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate
CID 60843938
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844745
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
CID 61167092
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986221
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232817
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide
CID 63362196
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 60846168
N-cyclopropyl-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 54926202

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate?
The IUPAC name of methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate (CID 60824282) is methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate is COC(=O)CNS(=O)(=O)c1ccc(F)cc1C#CCO.
What is the InChIKey of methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate?
The InChIKey is CBXYSEHLEAYYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5S/c1-19-12(16)8-14-20(17,18)11-5-4-10(13)7-9(11)3-2-6-15/h4-5,7,14-15H,6,8H2,1H3.
What are the key properties of methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate?
methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate has a molecular weight of 301.30 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 60824282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).