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

C14H19NO5S — CID 60846325

IUPAC5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cc(C#CCO)ccc1OC
InChIInChI=1S/C14H19NO5S/c1-19-10-4-8-15-21(17,18)14-11-12(5-3-9-16)6-7-13(14)20-2/h6-7,11,15-16H,4,8-10H2,1-2H3
InChIKeyZBVONHRTLWBDFH-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.35
Rot. Bonds7

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

5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 60846325) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID60846325
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cc(C#CCO)ccc1OC
InChIInChI=1S/C14H19NO5S/c1-19-10-4-8-15-21(17,18)14-11-12(5-3-9-16)6-7-13(14)20-2/h6-7,11,15-16H,4,8-10H2,1-2H3
InChIKeyZBVONHRTLWBDFH-UHFFFAOYSA-N
XLogP0.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.35
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-(2-methoxyethyl)benzenesulfonamide
CID 60824267
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 60824418
5-tert-butyl-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 110757529
2-methoxy-N-(3-methoxypropyl)-5-methylsulfonylbenzenesulfonamide
CID 110300192
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 60822877
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63963333
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
3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 60843908
N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide
CID 115408389
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 54926911

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide (CID 60846325) is 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide is COCCCNS(=O)(=O)c1cc(C#CCO)ccc1OC.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is ZBVONHRTLWBDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-10-4-8-15-21(17,18)14-11-12(5-3-9-16)6-7-13(14)20-2/h6-7,11,15-16H,4,8-10H2,1-2H3.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide?
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 0.35, 7 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-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 60846325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).