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

C14H18FNO4S — CID 63288176

IUPACN-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCc1cc(C#CCO)ccc1F
InChIInChI=1S/C14H18FNO4S/c1-20-8-3-9-21(18,19)16-11-13-10-12(4-2-7-17)5-6-14(13)15/h5-6,10,16-17H,3,7-9,11H2,1H3
InChIKeyXURFJCFGXKOOGJ-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.63
Rot. Bonds7

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

N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide (PubChem CID 63288176) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
PubChem CID63288176
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC NameN-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCc1cc(C#CCO)ccc1F
InChIInChI=1S/C14H18FNO4S/c1-20-8-3-9-21(18,19)16-11-13-10-12(4-2-7-17)5-6-14(13)15/h5-6,10,16-17H,3,7-9,11H2,1H3
InChIKeyXURFJCFGXKOOGJ-UHFFFAOYSA-N
XLogP0.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide (CID 63288176) is N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)NCc1cc(C#CCO)ccc1F.
What is the InChIKey of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide?
The InChIKey is XURFJCFGXKOOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-20-8-3-9-21(18,19)16-11-13-10-12(4-2-7-17)5-6-14(13)15/h5-6,10,16-17H,3,7-9,11H2,1H3.
What are the key properties of N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide?
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide has a molecular weight of 315.37 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 63288176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).