N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide

C15H19NO4S — CID 62048459

IUPACN-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide
SMILESO=S(=O)(NCc1ccccc1C#CCO)C1CCOCC1
InChIInChI=1S/C15H19NO4S/c17-9-3-6-13-4-1-2-5-14(13)12-16-21(18,19)15-7-10-20-11-8-15/h1-2,4-5,15-17H,7-12H2
InChIKeyBFAAAVNZEIWSEA-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.63
Rot. Bonds4

About N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide

N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide (PubChem CID 62048459) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide
PubChem CID62048459
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC NameN-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide
SMILESO=S(=O)(NCc1ccccc1C#CCO)C1CCOCC1
InChIInChI=1S/C15H19NO4S/c17-9-3-6-13-4-1-2-5-14(13)12-16-21(18,19)15-7-10-20-11-8-15/h1-2,4-5,15-17H,7-12H2
InChIKeyBFAAAVNZEIWSEA-UHFFFAOYSA-N
XLogP0.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.63
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-benzyl-2-hydroxyethane-1-sulfonamide
CID 65744231
1-(oxan-4-yl)-N-[(2,4,6-trimethylphenyl)methyl]methanesulfonamide
CID 75533839
N-benzyloxane-4-sulfonamide
CID 53484275
1,1-difluoro-N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide
CID 54966588
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methoxyethanesulfonamide
CID 61609104
2-ethoxy-N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide
CID 63246629
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 63288176
[5-Fluoro-2-(oxan-4-ylsulfonylmethyl)phenyl]methanamine
CID 64697673
[4-Fluoro-2-(oxan-4-ylsulfonylmethyl)phenyl]methanamine
CID 64763426
2-hydroxy-N-[[2-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
CID 79578508
4-hydroxy-N-[[2-(trifluoromethyl)phenyl]methyl]butane-1-sulfonamide
CID 105979705
3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide
CID 123152147

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide?
The IUPAC name of N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide (CID 62048459) is N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide.
What is the SMILES notation for N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide?
The canonical SMILES for N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide is O=S(=O)(NCc1ccccc1C#CCO)C1CCOCC1.
What is the InChIKey of N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide?
The InChIKey is BFAAAVNZEIWSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-9-3-6-13-4-1-2-5-14(13)12-16-21(18,19)15-7-10-20-11-8-15/h1-2,4-5,15-17H,7-12H2.
What are the key properties of N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide?
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide has a molecular weight of 309.39 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide is sourced from PubChem (CID 62048459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).