2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide

C15H19NO4S — CID 64644227

IUPAC2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide
SMILESCC(CS(C)(=O)=O)NC(=O)c1ccccc1C#CCCO
InChIInChI=1S/C15H19NO4S/c1-12(11-21(2,19)20)16-15(18)14-9-4-3-7-13(14)8-5-6-10-17/h3-4,7,9,12,17H,6,10-11H2,1-2H3,(H,16,18)
InChIKeyCQLCHEGXSJEWDX-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.58
Rot. Bonds5

About 2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide

2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide (PubChem CID 64644227) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide
PubChem CID64644227
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide
SMILESCC(CS(C)(=O)=O)NC(=O)c1ccccc1C#CCCO
InChIInChI=1S/C15H19NO4S/c1-12(11-21(2,19)20)16-15(18)14-9-4-3-7-13(14)8-5-6-10-17/h3-4,7,9,12,17H,6,10-11H2,1-2H3,(H,16,18)
InChIKeyCQLCHEGXSJEWDX-UHFFFAOYSA-N
XLogP0.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.58
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

N-butan-2-yl-2-(4-hydroxybut-1-ynyl)benzamide
CID 54922339
2-(4-hydroxybut-1-ynyl)-N-(2-methylpentan-3-yl)benzamide
CID 61471494
N-(1-cyclopropylethyl)-2-(4-hydroxybut-1-ynyl)benzamide
CID 54921713
2-(4-hydroxybut-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641420
methyl 2-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 54922071
3-amino-2-methyl-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 64629768
2-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 60815894
2-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60815475
methyl 3-[[2-(4-hydroxybut-1-ynyl)benzoyl]amino]propanoate
CID 61300517
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-pentan-2-ylbenzamide
CID 60817366
2-(4-hydroxybut-1-ynyl)-N-(4-methylcyclohexyl)benzamide
CID 60816526
2-(4-hydroxybut-1-ynyl)-N-(3-methylphenyl)benzamide
CID 60817631

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide (CID 64644227) is 2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide is CC(CS(C)(=O)=O)NC(=O)c1ccccc1C#CCCO.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide?
The InChIKey is CQLCHEGXSJEWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-12(11-21(2,19)20)16-15(18)14-9-4-3-7-13(14)8-5-6-10-17/h3-4,7,9,12,17H,6,10-11H2,1-2H3,(H,16,18).
What are the key properties of 2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide?
2-(4-hydroxybut-1-ynyl)-N-(1-methylsulfonylpropan-2-yl)benzamide has a molecular weight of 309.39 g/mol, XLogP of 0.58, 5 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-methylsulfonylpropan-2-yl)benzamide is sourced from PubChem (CID 64644227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).