2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

C15H21NO4S — CID 82937866

IUPAC2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C15H21NO4S/c1-13(2)16(10-12-20-3)21(18,19)15-9-5-4-7-14(15)8-6-11-17/h4-5,7,9,13,17H,10-12H2,1-3H3
InChIKeyXCOBTRPXZFEIFA-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.08
Rot. Bonds6

About 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 82937866) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID82937866
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1ccccc1C#CCO
InChIInChI=1S/C15H21NO4S/c1-13(2)16(10-12-20-3)21(18,19)15-9-5-4-7-14(15)8-6-11-17/h4-5,7,9,13,17H,10-12H2,1-3H3
InChIKeyXCOBTRPXZFEIFA-UHFFFAOYSA-N
XLogP1.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986078
N-ethyl-2-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 61447355
2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 82949234
methyl 2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoate
CID 102920579
2-(aminomethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82948468
2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986948
2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048095
2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61455868
2-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83023747
N-cyclohexyl-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60823066
2-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82953173
N-(2,2-dimethylpropyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61168671

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (CID 82937866) is 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is COCCN(C(C)C)S(=O)(=O)c1ccccc1C#CCO.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is XCOBTRPXZFEIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-13(2)16(10-12-20-3)21(18,19)15-9-5-4-7-14(15)8-6-11-17/h4-5,7,9,13,17H,10-12H2,1-3H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 311.40 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 82937866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).