5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide

C13H17NO5S — CID 60824267

IUPAC5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(C#CCO)ccc1OC
InChIInChI=1S/C13H17NO5S/c1-18-9-7-14-20(16,17)13-10-11(4-3-8-15)5-6-12(13)19-2/h5-6,10,14-15H,7-9H2,1-2H3
InChIKeyVGKITAZOWPDLHC-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.04
Rot. Bonds6

About 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide

5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 60824267) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID60824267
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(C#CCO)ccc1OC
InChIInChI=1S/C13H17NO5S/c1-18-9-7-14-20(16,17)13-10-11(4-3-8-15)5-6-12(13)19-2/h5-6,10,14-15H,7-9H2,1-2H3
InChIKeyVGKITAZOWPDLHC-UHFFFAOYSA-N
XLogP-0.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 60846325
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 60824418
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 60822877
2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate
CID 83206040
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104764981
4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
CID 2119868
N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide
CID 115408389
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 54926911
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63963333
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63228015
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 60844937

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide (CID 60824267) is 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1cc(C#CCO)ccc1OC.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is VGKITAZOWPDLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-18-9-7-14-20(16,17)13-10-11(4-3-8-15)5-6-12(13)19-2/h5-6,10,14-15H,7-9H2,1-2H3.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide?
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 60824267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).