2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide

C15H21NO4S — CID 65048095

IUPAC2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
SMILESCOCC(NS(=O)(=O)c1ccccc1C#CCO)C(C)C
InChIInChI=1S/C15H21NO4S/c1-12(2)14(11-20-3)16-21(18,19)15-9-5-4-7-13(15)8-6-10-17/h4-5,7,9,12,14,16-17H,10-11H2,1-3H3
InChIKeyPIERYBNPWDRUEQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP0.98
Rot. Bonds6

About 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide

2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 65048095) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
PubChem CID65048095
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
SMILESCOCC(NS(=O)(=O)c1ccccc1C#CCO)C(C)C
InChIInChI=1S/C15H21NO4S/c1-12(2)14(11-20-3)16-21(18,19)15-9-5-4-7-13(15)8-6-10-17/h4-5,7,9,12,14,16-17H,10-11H2,1-3H3
InChIKeyPIERYBNPWDRUEQ-UHFFFAOYSA-N
XLogP0.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.98
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-(3-aminoprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048193
2-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60823050
N-hexan-3-yl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 62094388
2-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106217870
2-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83023747
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82937866
2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64605123
2-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 54926762
N-(2,2-dimethylpropyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61168671
2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63963966
N-(1-ethoxy-3-methylbutan-2-yl)-2-(hydroxymethyl)benzenesulfonamide
CID 106002518
2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65049476

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide (CID 65048095) is 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide is COCC(NS(=O)(=O)c1ccccc1C#CCO)C(C)C.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is PIERYBNPWDRUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12(2)14(11-20-3)16-21(18,19)15-9-5-4-7-13(15)8-6-10-17/h4-5,7,9,12,14,16-17H,10-11H2,1-3H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 311.40 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 65048095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).