3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

C15H19NO4S — CID 102964098

IUPAC3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCOC1CCCN(S(=O)(=O)c2cccc(C#CCO)c2)C1
InChIInChI=1S/C15H19NO4S/c1-20-14-7-3-9-16(12-14)21(18,19)15-8-2-5-13(11-15)6-4-10-17/h2,5,8,11,14,17H,3,7,9-10,12H2,1H3
InChIKeyMMXFRBAJPYSFLG-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.83
Rot. Bonds3

About 3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (PubChem CID 102964098) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
PubChem CID102964098
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCOC1CCCN(S(=O)(=O)c2cccc(C#CCO)c2)C1
InChIInChI=1S/C15H19NO4S/c1-20-14-7-3-9-16(12-14)21(18,19)15-8-2-5-13(11-15)6-4-10-17/h2,5,8,11,14,17H,3,7,9-10,12H2,1H3
InChIKeyMMXFRBAJPYSFLG-UHFFFAOYSA-N
XLogP0.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.83
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

3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824409
1-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-3-methylpiperidin-4-ol
CID 114680718
3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 61422153
3-[5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-pyridinyl]prop-2-yn-1-ol
CID 103537133
3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 102957915
[4-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanol
CID 102970801
3-[4-(3-methoxypiperidin-1-yl)sulfonylphenyl]propan-1-ol
CID 102970802
1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol
CID 102964104
3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
CID 63845406
1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine
CID 102963933
2-chloro-4-(3-methoxypiperidin-1-yl)sulfonylpyridine
CID 102957078
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (CID 102964098) is 3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is COC1CCCN(S(=O)(=O)c2cccc(C#CCO)c2)C1.
What is the InChIKey of 3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The InChIKey is MMXFRBAJPYSFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-20-14-7-3-9-16(12-14)21(18,19)15-8-2-5-13(11-15)6-4-10-17/h2,5,8,11,14,17H,3,7,9-10,12H2,1H3.
What are the key properties of 3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol has a molecular weight of 309.39 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 102964098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).