2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide

C12H13FN2O4S — CID 107650604

IUPAC2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
SMILESCN(CC(N)=O)S(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C12H13FN2O4S/c1-15(8-12(14)17)20(18,19)10-5-4-9(3-2-6-16)11(13)7-10/h4-5,7,16H,6,8H2,1H3,(H2,14,17)
InChIKeyZYZXZOAZKRZRLF-UHFFFAOYSA-N
MW300.31 g/mol
LogP-0.72
Rot. Bonds4

About 2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide

2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide (PubChem CID 107650604) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide.

Molecular Properties

Compound Name2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
PubChem CID107650604
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
SMILESCN(CC(N)=O)S(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C12H13FN2O4S/c1-15(8-12(14)17)20(18,19)10-5-4-9(3-2-6-16)11(13)7-10/h4-5,7,16H,6,8H2,1H3,(H2,14,17)
InChIKeyZYZXZOAZKRZRLF-UHFFFAOYSA-N
XLogP-0.72
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651653
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 107651323
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371
4-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzenesulfonamide
CID 107652771
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 107650759
N-(2,2-difluoroethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 107652034
4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide
CID 107652309
2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
CID 60824762
4-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 107652736
2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 977503
N-[2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethyl]acetamide
CID 107650672

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide?
The IUPAC name of 2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide (CID 107650604) is 2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide.
What is the SMILES notation for 2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide?
The canonical SMILES for 2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide is CN(CC(N)=O)S(=O)(=O)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of 2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide?
The InChIKey is ZYZXZOAZKRZRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-15(8-12(14)17)20(18,19)10-5-4-9(3-2-6-16)11(13)7-10/h4-5,7,16H,6,8H2,1H3,(H2,14,17).
What are the key properties of 2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide?
2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide has a molecular weight of 300.31 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide is sourced from PubChem (CID 107650604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).