N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide

C12H14FNO3S — CID 54966987

IUPACN-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1cc(C#CCO)ccc1F
InChIInChI=1S/C12H14FNO3S/c1-2-18(16,17)14-9-11-8-10(4-3-7-15)5-6-12(11)13/h5-6,8,14-15H,2,7,9H2,1H3
InChIKeyNQCVHRJHEQPBCP-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.61
Rot. Bonds4

About N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide

N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide (PubChem CID 54966987) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide
PubChem CID54966987
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC NameN-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1cc(C#CCO)ccc1F
InChIInChI=1S/C12H14FNO3S/c1-2-18(16,17)14-9-11-8-10(4-3-7-15)5-6-12(11)13/h5-6,8,14-15H,2,7,9H2,1H3
InChIKeyNQCVHRJHEQPBCP-UHFFFAOYSA-N
XLogP0.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide?
The IUPAC name of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide (CID 54966987) is N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide is CCS(=O)(=O)NCc1cc(C#CCO)ccc1F.
What is the InChIKey of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide?
The InChIKey is NQCVHRJHEQPBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-2-18(16,17)14-9-11-8-10(4-3-7-15)5-6-12(11)13/h5-6,8,14-15H,2,7,9H2,1H3.
What are the key properties of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide?
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide has a molecular weight of 271.31 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 54966987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).