1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol

C15H19NO4S — CID 103357670

IUPAC1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)N1CCC(C)(O)C1
InChIInChI=1S/C15H19NO4S/c1-12-5-6-13(4-3-9-17)10-14(12)21(19,20)16-8-7-15(2,18)11-16/h5-6,10,17-18H,7-9,11H2,1-2H3
InChIKeyFEONXNVYCNVIKB-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.48
Rot. Bonds2

About 1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol

1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol (PubChem CID 103357670) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
PubChem CID103357670
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)N1CCC(C)(O)C1
InChIInChI=1S/C15H19NO4S/c1-12-5-6-13(4-3-9-17)10-14(12)21(19,20)16-8-7-15(2,18)11-16/h5-6,10,17-18H,7-9,11H2,1-2H3
InChIKeyFEONXNVYCNVIKB-UHFFFAOYSA-N
XLogP0.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.48
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

3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
CID 60824742
3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60823863
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylpyrrolidine-3,4-diol
CID 106673160
1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol
CID 103357674
3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
CID 107404581
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015385
5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
CID 83023485
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60824779
1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103357681
3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
CID 60824588

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol (CID 103357670) is 1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol is Cc1ccc(C#CCO)cc1S(=O)(=O)N1CCC(C)(O)C1.
What is the InChIKey of 1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol?
The InChIKey is FEONXNVYCNVIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-12-5-6-13(4-3-9-17)10-14(12)21(19,20)16-8-7-15(2,18)11-16/h5-6,10,17-18H,7-9,11H2,1-2H3.
What are the key properties of 1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol?
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol has a molecular weight of 309.39 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103357670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).