2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide

C14H19NO4S — CID 62986078

IUPAC2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C14H19NO4S/c1-15(10-6-12-19-2)20(17,18)14-9-4-3-7-13(14)8-5-11-16/h3-4,7,9,16H,6,10-12H2,1-2H3
InChIKeyJQABOAFEXPGNJB-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.69
Rot. Bonds6

About 2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide

2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide (PubChem CID 62986078) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
PubChem CID62986078
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C14H19NO4S/c1-15(10-6-12-19-2)20(17,18)14-9-4-3-7-13(14)8-5-11-16/h3-4,7,9,16H,6,10-12H2,1-2H3
InChIKeyJQABOAFEXPGNJB-UHFFFAOYSA-N
XLogP0.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.69
H-Bond Donors ≤ 51
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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Related Compounds

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986221
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82937866
2-hydroxy-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 81246026
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 107651323
2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 55140299
methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate
CID 103628065
N-(3-methoxypropyl)-N-methyl-2-(methylamino)benzenesulfonamide
CID 63009663
N-ethyl-2-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 61447355
2-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83023747
N-cyclohexyl-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60823066
2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986948
4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,3-dimethylbenzenesulfonamide
CID 61428457

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide (CID 62986078) is 2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide is COCCCN(C)S(=O)(=O)c1ccccc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The InChIKey is JQABOAFEXPGNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-15(10-6-12-19-2)20(17,18)14-9-4-3-7-13(14)8-5-11-16/h3-4,7,9,16H,6,10-12H2,1-2H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 62986078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).