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

C14H19NO4S — CID 63288050

IUPACN-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCc1cccc(C#CCO)c1
InChIInChI=1S/C14H19NO4S/c1-19-9-4-10-20(17,18)15-12-14-6-2-5-13(11-14)7-3-8-16/h2,5-6,11,15-16H,4,8-10,12H2,1H3
InChIKeyXUVITMXLUCAUPP-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.49
Rot. Bonds7

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

N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide (PubChem CID 63288050) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
PubChem CID63288050
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC NameN-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NCc1cccc(C#CCO)c1
InChIInChI=1S/C14H19NO4S/c1-19-9-4-10-20(17,18)15-12-14-6-2-5-13(11-14)7-3-8-16/h2,5-6,11,15-16H,4,8-10,12H2,1H3
InChIKeyXUVITMXLUCAUPP-UHFFFAOYSA-N
XLogP0.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.49
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-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide (CID 63288050) is N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)NCc1cccc(C#CCO)c1.
What is the InChIKey of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide?
The InChIKey is XUVITMXLUCAUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-9-4-10-20(17,18)15-12-14-6-2-5-13(11-14)7-3-8-16/h2,5-6,11,15-16H,4,8-10,12H2,1H3.
What are the key properties of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide?
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 63288050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).