2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide

C14H19NO4S — CID 60823050

IUPAC2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1ccccc1C#CCCO
InChIInChI=1S/C14H19NO4S/c1-12(11-19-2)15-20(17,18)14-9-4-3-7-13(14)8-5-6-10-16/h3-4,7,9,12,15-16H,6,10-11H2,1-2H3
InChIKeySDYLSLPLUHLXBD-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.73
Rot. Bonds6

About 2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide

2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide (PubChem CID 60823050) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
PubChem CID60823050
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1ccccc1C#CCCO
InChIInChI=1S/C14H19NO4S/c1-12(11-19-2)15-20(17,18)14-9-4-3-7-13(14)8-5-6-10-16/h3-4,7,9,12,15-16H,6,10-11H2,1-2H3
InChIKeySDYLSLPLUHLXBD-UHFFFAOYSA-N
XLogP0.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxybut-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 60824488
2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 54926762
2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048095
2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64605123
2-(3-aminoprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048193
N-[(2S)-1-methoxypropan-2-yl]-2-phenylbenzenesulfonamide
CID 39977591
N-ethyl-2-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 61447355
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60845298
2-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015263
2-(4-hydroxybut-1-ynyl)-N-pyridin-2-ylbenzenesulfonamide
CID 60824893
2-(4-hydroxybut-1-ynyl)-N-morpholin-4-ylbenzenesulfonamide
CID 83016802
2-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide
CID 60823701

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide (CID 60823050) is 2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide is COCC(C)NS(=O)(=O)c1ccccc1C#CCCO.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The InChIKey is SDYLSLPLUHLXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-12(11-19-2)15-20(17,18)14-9-4-3-7-13(14)8-5-6-10-16/h3-4,7,9,12,15-16H,6,10-11H2,1-2H3.
What are the key properties of 2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide?
2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 60823050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).