2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide

C12H13FN2O4S — CID 116528980

IUPAC2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide
SMILESCNC(=O)CNS(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C12H13FN2O4S/c1-14-12(17)8-15-20(18,19)11-5-4-9(3-2-6-16)7-10(11)13/h4-5,7,15-16H,6,8H2,1H3,(H,14,17)
InChIKeyMTLJCOZVYTWUMV-UHFFFAOYSA-N
MW300.31 g/mol
LogP-0.81
Rot. Bonds4

About 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide

2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide (PubChem CID 116528980) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide
PubChem CID116528980
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide
SMILESCNC(=O)CNS(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C12H13FN2O4S/c1-14-12(17)8-15-20(18,19)11-5-4-9(3-2-6-16)7-10(11)13/h4-5,7,15-16H,6,8H2,1H3,(H,14,17)
InChIKeyMTLJCOZVYTWUMV-UHFFFAOYSA-N
XLogP-0.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 116528933
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902
N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529182
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 116529124
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 116529198
2-fluoro-N-(furan-2-ylmethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116528903
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]acetamide
CID 116529248
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 116529137
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclobutyl)benzenesulfonamide
CID 116529174
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
CID 116529219
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 116529070

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide?
The IUPAC name of 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide (CID 116528980) is 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide?
The canonical SMILES for 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide is CNC(=O)CNS(=O)(=O)c1ccc(C#CCO)cc1F.
What is the InChIKey of 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide?
The InChIKey is MTLJCOZVYTWUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-14-12(17)8-15-20(18,19)11-5-4-9(3-2-6-16)7-10(11)13/h4-5,7,15-16H,6,8H2,1H3,(H,14,17).
What are the key properties of 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide?
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide has a molecular weight of 300.31 g/mol, XLogP of -0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide is sourced from PubChem (CID 116528980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).