3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide

C14H19NO4S — CID 60843908

IUPAC3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C14H19NO4S/c1-19-11-5-9-15-20(17,18)14-8-4-7-13(12-14)6-2-3-10-16/h4,7-8,12,15-16H,3,5,9-11H2,1H3
InChIKeyWKWRWTRUIIZDAR-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.74
Rot. Bonds7

About 3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide

3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 60843908) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID60843908
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C14H19NO4S/c1-19-11-5-9-15-20(17,18)14-8-4-7-13(12-14)6-2-3-10-16/h4,7-8,12,15-16H,3,5,9-11H2,1H3
InChIKeyWKWRWTRUIIZDAR-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
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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Related Compounds

N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823071
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822722
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121937
3-(benzenesulfonyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 11978633
3-(3-methoxypropylsulfamoyl)benzoate
CID 36691372
3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115521833
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 60846325
2-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N-methylpropanamide
CID 61466477
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide (CID 60843908) is 3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide is COCCCNS(=O)(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is WKWRWTRUIIZDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-11-5-9-15-20(17,18)14-8-4-7-13(12-14)6-2-3-10-16/h4,7-8,12,15-16H,3,5,9-11H2,1H3.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide?
3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 60843908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).