1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol

C15H20N2O3S — CID 102964104

IUPAC1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol
SMILESCC1CCN(S(=O)(=O)c2cccc(C#CCN)c2)CC1O
InChIInChI=1S/C15H20N2O3S/c1-12-7-9-17(11-15(12)18)21(19,20)14-6-2-4-13(10-14)5-3-8-16/h2,4,6,10,12,15,18H,7-9,11,16H2,1H3
InChIKeyHDXGKCVDMGENSR-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.39
Rot. Bonds2

About 1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol

1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol (PubChem CID 102964104) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol
PubChem CID102964104
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol
SMILESCC1CCN(S(=O)(=O)c2cccc(C#CCN)c2)CC1O
InChIInChI=1S/C15H20N2O3S/c1-12-7-9-17(11-15(12)18)21(19,20)14-6-2-4-13(10-14)5-3-8-16/h2,4,6,10,12,15,18H,7-9,11,16H2,1H3
InChIKeyHDXGKCVDMGENSR-UHFFFAOYSA-N
XLogP0.39
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.39
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

1-[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-3-methylpiperidin-4-ol
CID 114680718
3-[3-(2-methylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844274
3-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844776
1-[4-(aminomethyl)phenyl]sulfonyl-4-methylpiperidin-3-ol
CID 102956939
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
3-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 61422153
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844085
3-[3-(3-methoxypiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 102964098
3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824409
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol?
The IUPAC name of 1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol (CID 102964104) is 1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol.
What is the SMILES notation for 1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol?
The canonical SMILES for 1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol is CC1CCN(S(=O)(=O)c2cccc(C#CCN)c2)CC1O.
What is the InChIKey of 1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol?
The InChIKey is HDXGKCVDMGENSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-7-9-17(11-15(12)18)21(19,20)14-6-2-4-13(10-14)5-3-8-16/h2,4,6,10,12,15,18H,7-9,11,16H2,1H3.
What are the key properties of 1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol?
1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol has a molecular weight of 308.40 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol is sourced from PubChem (CID 102964104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).